ANSTO/E765
ANSTO/E765
doiba
Manual
Using PIXE and PIGE to their full
potential with doiba
Rainer Siegele
Mihail Ionescu
David D. Cohen
April 2008 ? Revision 0.2
? 2002 ? 2008 R. Siegele Version: April 2008
Rainer Siegele, Mihail Ionescu and David D. Cohen
doiba Manual
Using PIXE and PIGE to their
full potential with doiba
ISBN 1921 268 042
Published by Australian Nuclear Science and Technology Organisation, Menai, NSW
Contents
I GUI Interface 3
1 Input Parameters 3
1.1 General Setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.2 PIXE Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
1.3 PIGE Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16
1.4 Experimental Setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
1.5 General Parameter . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
2 Extra Menus 20
3 Files 23
3.1 Input Files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.2 Run Control Files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
3.3 Configuration and Data Files . . . . . . . . . . . . . . . . . . . . . . . 25
3.4 Output Files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
4 Executable Functions 25
4.1 Run Batty . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
4.2 RunConcs . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
4.3 Calibrate PIXE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4.4 Calibrate PIGE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33
4.5 Exit . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
5 Command Line Options 36
6 Addtional Command Line Tools 38
6.1 File Viewer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
6.2 Batch Editor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
6.3 Extract Batch Tool . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
6.4 Standard Data Base Tool . . . . . . . . . . . . . . . . . . . . . . . . . . 39
6.5 Periodic Table . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
6.6 Chemical Composition . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
6.7 Energy Calibration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
II Examples 45
7 Thick Sample Analysis 45
8 Thin Sample Analysis 48
A PIXAN package 53
A.1 BATTY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53
A.2 CONCS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
A.3 PIXAN data files . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58
B ptanal 111
Introduction
In the early 1980s Eric Clayton developed a software package for the analysis of Proton
Induced X-ray Emission (PIXE) [6] spectra at the Australian Nuclear Science and
Technology Organisation (ANSTO). This package was called PIXAN and it is based
on work by D.D. Cohen et al. [1, 2] and E. Clayton et al. [3, 4, 5]. The package is
optimised for the batch analysis of a large number of similar samples.
It uses a 2 step process to analyse PIXE spectra. Command line programs con-
trolled by run control files that contain the parameters of the experiment facilitate the
2 steps of the analysis. In the first step the spectra are fitted using the ?-? ratio of
the X-ray lines and peak areas are extracted for each element. This step is facilitated
by the command line program batty.
In the second step the peak areas from batty are converted into concentrations
using either thikc or thins. thinc uses a thin target approach assuming that sample
is thin and the energy loss of the beam as well as the self absorption in the sample are
very small. Concentrations calculated by thins are reported in ug/cm2.
thikc on the other hand does a full calculation of the energy loss of the beam
through the sample taking into account the change in X-ray production and self ab-
sorption in the sample. Therefore thikc requires the sample matrix as an input
parameter. The results of thikc are reported as mg/kg.
At the same time a peak finding program called ptanal was developed at ANSTO,
which was used to extract peak areas from Proton Induced ?-ray (PIGE) spectra.
These can then be converted into concentrations using a reference material.
In 1997 we started developing dopixe, a simple graphical user interface for the
PIXAN package, in order to make it easier to use. Later a separate user interface
dopige was developed for PIGE analysis using ptanal. Since most of our analysis uses
PIXE and PIGE simultaneously, both programs were merged into doiba. However, as
part of the doiba package dopixe and dopige still exist and can be used for individual
PIXE and PIGE analysis.
More recently doiba was extended to use PIXE and PIGE analysis without the
need to provide the matrix composition for thick sample analysis. In this mode the
results of both thePIXEandPIGEanalysis are used to iteratively calculate the matrix
composition. However, PIXE and PIGE can not determine the matrix composition
completely, sinceanumberofelements, namelylightelementssuchasoxygen, nitrogen,
carbon and hydrogen can not be measured by either technique.
As a consequence the fraction of these light elements has to be estimated. To esti-
mate the matrix composition using the PIXE and PIGE results, two different modes
have been implemented. In the first mode, the so called iterative mode, all the con-
centrations resulting from the PIXE and PIGE analysis are summed. If the sum is
less then 100% the missing fraction of the composition is assumed to be made up of
the light elements. Since it is not possible to know, how this fraction is divided up
into the light elements one of these is chosen. This element is set by the so called Dark
Matter Element. This name Dark Matter Element was chosen, because is not detected
by either PIXE or PIXE. In most cases this element will be oxygen, but it can be
doiba Manual 1
defined by the user as any other element.
The second mode, the so called oxide mode, calculates the oxygen content from the
elements measured by PIXE and PIGE using the oxide form of these elements. The
particular oxide form of each element is defined by the user.
Conventions
The following typographic conventions will be used throughout this text.
Menu Name PARAMETERNAME
This describes menu items, Menu Name is the name that appears in the GUI, while
PARAMETERNAME is the name of this parameter as it is used in the tcl/tk script. The
script name is also given here, since it appears in the .rc control files, that can be
used to run the interface in batch mode. In the text both will appear as Menu Name
and PARAMETERNAME. In contrast a menu item that executes a function appears in the
text in the following form Menu Function. In general parameters are referred to by PA-
RAMETERNAME throughout the text, because the Menu Name is often shortened, which
means it is difficult to decipher their meaning outside of the context in the GUI.
2
I GUI Interface
Figure 1 shows the graphical user interface (GUI) of doiba. The GUI was designed to
show all major PIXE and PIGE parameters in a single menu. This allows to set up the
analysis without the need to switch between menus. The GUI is divided horizontally
into sections, which are optically separated by red lines. From the top, the sections
are a general setup section, followed by the PIXE, PIGE sections. It is planned to
add another section for RBS analysis. The last 2 sections are the experimental setup
common to both IBA techniques and a general usage section. At the bottom of the
GUI are buttons for all the executable functions.
1 Input Parameters
1.1 General Setup
The general setup section contains is again horizontally divided into two blocks. The
upper block contains the entry box for the PROJECTNAME and has buttons that allow
to load and save the analysis parameters from and to a file. Additionally it shows the
current working directory in the right corner. The block below sets parameters such
as pathnames, filenames, file extensions and contains controls for batchanalysis as well
as the standards used for calibration.
Project Name PROJECTNAME
This variable is used as a tag for the analysis and is used throughout the various steps
of the analysis to generate the filename of the output files. During analysis a number
of files are generated that contain either analysis results or record the analysis param-
eters. They provide a record of the analysis that has been performed and allow the
user to review the analysis parameters or recall them into the program at a later time.
The names of these files take the general form PROJECTNAME.ext, where ext indicates
the type of data in the file.
An exception from this rule are csv files, that can be directly imported into Excel.
Sincetheextensionhastobecsvinthiscase, theidentifierthatdeterminesthecontent,
is append onto the filename itself.
The PROJECTNAME variable is created automatically from the current date when-
ever doiba is started. It takes the form ddmmmyy or 05feb08 in the example of figure 1.
Once the program is started it may be changed by the user.
Generally there are two different types of files, result files and parameter or run
control(rc)files. Runcontrolfilesarecreated,whenevertheprogramexecutesapartof
the analysis or a calibration. Since the analysis is a multi-step process and parameters
can be changed between different steps, parameters are saved at each step to provide
doiba Manual 3
1 INPUT PARAMETERS
Figure
1:
Gr
aphical
user
interface
of
doiba
.
4
1.1 General Setup
a complete record for later review. The extension of run control files generally ends in
rc.
Historically there are a separate run control files for PIXE and PIGE parameters.
Thisstructurehasbeenkepttobeabletorundoibaordopixeanddopigeindividually
on the same data set with all of them accessing the same parameters.
Run control files, with an extension starting with an X contain the all PIXE pa-
rameters, while the ones starting with G contain the PIGE parameter set. Extensions
starting with I contain both parameters sets. Whenever the program is started it
searches for the most recent version of the run control file and loads its parameters.
In this way an analysis can be interrupted at any stage and continued later with the
parameter set in the last analysis step executed. However, changing a parameter does
not automatically save the new parameters, they only get saved when one of analysis
steps are executed.
Since the the parameters are saved in the analysis directory, it is recommended to
use a separate directory for each analysis. In this case the parameter set last used for a
particular analysis is automatically loaded whenever doiba is started in its directory.
In parallel a file .LastPIXE.Xrc or .LastPIXE.Grc is saved in the users home
directory. These files are read whenever there are no rc files present in the current
directory. In this way the last parameter set is always reloaded even if a new set of
samples is analysed.
It is also possible to read previous parameter sets or temporarily store parameters
sets, using the buttons in the top section. These are described in the following.
rc-Files
Next to the field for the PROJECTMANE are 3 buttons for loading and writing of the
doiba parameters from or to a file. To reload a parameters set from a previous analysis
or save the parameters at any stage the button rc-Files is provided.
Figure 2: Configuration file menu
window.
Clicking on rc-Files the field brings up the
Configuration File box. In the entry box either
enter the name of the configuration file directly
or select a file by pressing the button to right
of the entry window. This lets you select a con-
figuration file starting from the current working
directory.
The Get Defaults button selects the data di-
rectory, that contains a number of PIXE and
PIGE configuration file examples. After select-
ing a files press Read to read the parameters into
the Menu.
doiba Manual 5
1 INPUT PARAMETERS
STO-rc and RCL-rc
These two buttons allow to temporarily store and recall the values in the menu. STO-rc
will save all the parameters in a temporary file, while RCL-rc will recall them. However,
RCL-rc will only recall the values from the last STO-rc command. These functions are
intended to temporarily store parameters after a good solution for the analysis has
been found and one subsequently tries to improve on this analysis. If the analysis,
however, does improve the stored parameter set can then easily be retrieved.
Spectra Names
Thesecondblockofthetopsectionisverticallydividedinto3sections. Theleftsection
defines the filename and pathnames for each of the analysis techniques. The spectra
filename has to be of the following format core###.ext where core and ext can be
any string, while ### has to be a 3 digit number. The Path gives the path where the
spectra are expected. Since the program combinesPIXEandPIGE, it is recommended
to place the data from the different techniques in their own subdirectories. Although
this is not mandatory, it will make it easier to select the result files, specially when
hundereds of spectra are being analysed.
Spectrum files have to be provided in special ASCII format for analysis. The listing
shownbelowshowstheformatusedbytheunderlyingprogramsbattyandconcs. The
first line of data files is a comment with a maximum of 80 characters. However the
first item in this line has to be of the form RUN=001 where 001 can be any 3 digit
number from 001 to 999. RUN=001 has to be followed by a blank space. The second
line has to contain at least 2 numbers, where the first number is interpreted as the
block number, which is an identifier for the spectrum and the second number gives the
number of data points in the data file. These 2 lines are followed by the data, which
are arranged as 9 data points per line.
Example of the minimal spectrum file format.
RUN=001 pixe Nov07 CUSTOMER 1/11/07 10:15:30 AM
1001 2048
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 17 28 29
27 22 25 26 18 27 27 23 25
23 23 22 21 29 24 16 16 23
26 15 26 28 19 28 24 23 29
18 20 33 30 27 17 27 40 41
61 66 71 79 98 105 112 143 178
272 422 714 856 1132 1366 1520 1348 1142
976 684 492 312 199 142 92 81 66
67 50 61 49 42 49 53 54 55
49 51 44 46 59 58 59 49 53
51 42 63 60 60 60 63 58 69
66 80 91 96 117 99 104 93 104
106 96 98 95 95 77 75 75 104
106 95 96 87 106 95 98 111 105
102 107 153 188 249 397 729 1186 1850
2575 3613 4296 4933 4990 4620 4077 3288 2400
6
1.1 General Setup
For doiba this simple data format has been extended with additional parameters.
The listing below shows an example of the extended format, that can be interpreted
by doiba. It used additional data in the second line to read the SAMPLENAME, the
format of which has to be of the form SAMPLE=SAMPLENAME. The SAMPLENAME can
not contain any blanks or TABs. A separate command line tool extract-batch, can
be used to generate a batchfile from all the datafiles in a directory, which have to be
of the extended format described below. This batchfile can be used with doiba.
Example of the extended spectrum file format.
RUN=001 pixe Nov07 CUSTOMER 1/11/07 10:15:30 AM
1001 2048 SAMPLE=NBS278 POSITION 15.00uC 12:26:39 12:26:35
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 17 28 29
27 22 25 26 18 27 27 23 25
23 23 22 21 29 24 16 16 23
26 15 26 28 19 28 24 23 29
18 20 33 30 27 17 27 40 41
61 66 71 79 98 105 112 143 178
272 422 714 856 1132 1366 1520 1348 1142
976 684 492 312 199 142 92 81 66
67 50 61 49 42 49 53 54 55
49 51 44 46 59 58 59 49 53
51 42 63 60 60 60 63 58 69
66 80 91 96 117 99 104 93 104
106 96 98 95 95 77 75 75 104
Archives
batty and concs were designed to analyse a large number of spectra, which are con-
tained in a single file. Such a file is called an archive with the spectra simply catenated
into a single file. However, this feature is no longer used by doiba and spectra stored
in such an archive have to be extracted. In order to accommodate such large archive
files the Archive entry can be used. The file can either be entered directly in the entry
field or through the button at the right. If it is entered through the file-selection box
it will be automatically extracted. An archive can be compressed with zip and the
program will recognize this and handle the file accordingly. The extracted files will be
saved as PATH/CORE/###.a-rpt e.g. dir/pixe001.a-rpt. If PATH does not exist the
path will be created automatically. The number for the filename will be taken from
the expression RUN=### which appears in the first line of each file header. In order to
avoid overwriting existing spectra the extract program changes the extension of the
spectra to a-rpt, which marks them as extracted from an archive. When the program
is terminated and clean up is selected extracted spectra will automatically be removed.
Batch Analysis
The middle block of the top section is used to select, which files will be analysed by
batty and concs. Two different modi are possible, the first uses a batchfile, while
the second simply analyses all files with numbers in the range from first to last. The
doiba Manual 7
1 INPUT PARAMETERS
tick-box use batch selects if the batchfile is used in the analysis. When the tick-box
is set, the script will analyse spectra in the oder listed in the batch le. Otherwise the
script searches sequentially for files with numbers between  rst and last given in the
entry below.
batch  le BATCHFILENAME
An example of the batchfile is given in the entry box below. Any lines starting with a #
are comments and will be ignored. In the minimum configuration the batchfile consists
of 2 columns, the first containing the number in the file name (CORE/###.rpt), while
the second is the sample name to be used in the analysis.
Some analysis parameters can vary from sample to sample. Therefore the batchfile
provides a way to set them individually for each spectrum. The is done by special
commands which use the syntax, COMMAND: value[s]. Three special commands,
CHARGE:, COMP: and CARBON: are avialable.
The commands CHARGE: and CARBON: define the total charge of the analysis (in
?C) and an optional carbon content (in percent) in the sample. In both cases the value
is a number without the units. The command COMP: defines the matrix composition
of the sample to be used in the analysis. This command is followed by a number of
element concentration pairs, with the concentration given in percent.
These commands can appear in any order, but have to follow the run number and
sample name in the same line. Any values set with these commands will apply for the
current spectrum as well as any subsequent one. In this way they act as switch that
changes the parameters from this point forward. If any of these parameters are set in
the batch file they should also be set for the first sample of the batch file. Otherwise
the paramters from the menu will be used for the first sample.
Example of batch file, lines beginning with # are comments.
#
# batch file for sample analysis 12. Dec 2007
#
001 NBS278-20%,O0 CHARGE: 10 CARBON: 0 COMP: NA 3.2 AL 6.8 ...
002 NBS278 CHARGE: 20
# new matrix composition for follwing samples
003 WBS298 COMP: SI 22.80 AL 14.30 MN 0.02 MG 0.45 ...
004 ABT306
# again a new matrix composition for following samples
# additionally samples were mixed with 20% graphite
020 C1045_10 CARBON: 20 COMP: SI 6.0 AL 3.0 FE 1.0 ...
021 CR202
022 CBT230
023 CBT231
024 CBT232
# new matrix compostion , samples mixed with 20% graphite
030 NBT330 COMP: O 48.88 NA 0.15 AL 9.89 SI 30.79 ...
031 NBT331
032 NBT332
8
1.2 PIXE Parameters
Standards
Run-Numbers(Standard) STANDARDSTRING
DuringcalibrationforbothPIXEandPIGEonlyselectedspectra,normallyofstandard
reference materials, are analysed. Which spectra are analysed is defined by STANDARD-
STRING, which is entered in this box. The format of the string is nn,nn(Standard) for
example
1,13(NBS278) 2,14(ORC)
This means that the files core001.ext and core013.ext are analysed and compared
with the standard NBS278, while the files core002.ext and core014.ext are com-
pared with the standard ORC. The standard has to be included in the standard data
base (Standard le), in which the composition as well as the certified values are stored.
The List of Standard Spectra can automatically be extracted from the batchfile. This
can be done by placing the cursor in the batch file entry box and pressing enter or
pressing the button below the standard string. This will read the batchfile and search
for sample names that are identical to names in standard data base and then create
the list automatically. However, the name of the standard has to match the the name
in the data base exactly, with the match being case sensitive.
To allow standards being given individual identifiers in order to track them, the
standard name can be extended by such an identifier. The identifier and the sample
name have be separated by a comma, for instance NBS278,A1 means this is the sample
A1 of the standard NBS278. When the batch file is evaluated this sample will still be
identified as standard NBS278.
1.2 PIXE Parameters
The second section of the menu contains all the parameters for thePIXEanalysis. The
parameters are divided into four groups, which appear in the GUI in the top section, a
left and right middle section and a section in the bottom part, which itself subdivides
into many smaller parts. The top block of this section contains all detector parameters,
whilethecentralpartcontainsthefilterparametersonleftandthebackgroundsettings
on the right. More parameter controlling the fitting of the X-ray spectra are in the
bottom of the PIXE section.
Detector Parameters
gain ENERGYSLOPE
ENERGYSLOPE is the slope or gain of the energy calibration of the PIXE spectra given
in keV/channel.
doiba Manual 9
1 INPUT PARAMETERS
o set ENERGYOFFSET
ENERGYOFFSET is the offset of the energy calibration of the PIXE spectra given in keV.
X-Ray Detector
The X-Ray Detector pull down menu can be used to set all detector parameters for de-
tectors predefined in the beamline configuration file. An example for the detector
definition section of the beamline file is shown below. The beamline file is located
in the data directory of the doiba package. Not all detector parameters have to be
defined in the detector definition file. If the distance of the detector from the target
can be varied, it may be useful to not define this value here.
Example of definition file for X-Ray detectors.
X-rayDetector: ORTEC 8-1579
DetectorDiam: 4.0000
DetectorWindow: 25.000
DetectorThick: 4.2600
AuThick: 0.0200
DeadThick: 0.3000
FG: 0.8300
X-rayDetector: Canberra 0502846
DetectorDiam: 11.300
DetectorWindow: 25.000
DetectorThick: 10.0000
AuThick: 0.0200
DeadThick: 0.3000
FG: 1.0000
thick Be DXBE
DXBE is the thickness of the Be window in?m in front of the detector. The value is typ-
ically 25?m for a PIXE detector. However, detectors designed for electron microscopy
may have a thinner window, or even a window made of a different material. In this
case the filter section has to be used to define the detector window.
thick Si(dead) DXSI
DXSI is the dead layer thickness of the detector crystal in ?m. Values between 0.100-
0.300 ?m are typical for SiLi detectors.
thick Au DXAU
DXAU is the thickness of the gold contact on the front of the detector crystal in ?m.
This layer is quite thin and is typically 20 nm thick.
10
1.2 PIXE Parameters
Thick (Si) DTHIK
DTHIK is the thickness of the detector crystal in mm. The current code only uses effi-
ciencies for Silicon, thus limiting the program to Si based detectors.
FG DFG
DFG is the Detector Geometry Factor. It has a value smaller or equal to one. This
value is experimentally defined and has a value of 0.83 for our detector. In many case
it will be sufficient to set this value to 1.0.
Thick Ice DXICE
DXICE is the thickness of the ice layer on the front surface of the detector in ?m. This
layer tends to build up over the year, unless the the detector is pumped regularly.
Distance DISTANCE
DISTANCE is distance of the detector crystal from the surface of the sample in mm.
Incident Angle BEAMANGLE
BEAMANGLE is the incident angle of the beam onto the target.
Detector Angle DETANGLE
DETANGLE is the angle of the detector relative to the incoming beam, in degrees.
Detector Diam DETSIZE
SETSIZE is the diameter of the detector given in mm, assuming a circular geometry of
the detector.
Filter Parameters
The filter parameters are used to define a filter or absorber placed in front of the X-
ray detector. This filter can be quite complicated and can consist on up to 5 different
layers. Each layer is defined by the material, the thickness and an optional hole in
the centre. The material the layers are made off is limited to Mylar, Perspex, Kapton,
beryllium, graphite, aluminium and air. However, these are the most commonly used
materials and this selection should be sufficient for most cases. Air has been included
as a filter material to allow the program to be used for the analysis of spectra taken
with an external ion beam.
A filter material is selected by selecting one of the check-boxes with the material.
This enters the material into the first layer of the filter list and also selects the unit
used for this material. For all filter materials the thickness is given in mm except for
Be for which the thickness has to be entered as ?m. When another material type is
doiba Manual 11
1 INPUT PARAMETERS
selected all the material types are moved down the stack, which means material of
layer 1 becomes material of layer 2 and so on. When the check-box clear is selected,
all the filter input parameters are cleared.
In order to define a composite filter with more then one layer, custom has to be
selected. However, the materials list has to be built up first by selecting the various
materials in the correct order and moving them down the list. Once custom has been
selected the thickness and Hole Area values can be entered for each material.
Three custom filters have been predefined, however, they can be redefined in the
file filter.config. An example of this file is shown below.
Example of filter definition file used to redefine custom filters in doiba.
set C1FILTERNAME "MyPinhole1"
set C1FILTERNUMBER(1) 1
set C1FILTERNUMBER(2) 2
set C1FILTERNUMBER(3) 0
set C1FILTERNUMBER(4) 0
set C1FILTERNUMBER(5) 0
set C1FILTERTHICK(1) 0.048500
set C1FILTERTHICK(2) 2.300000
set C1FILTERTHICK(3) 0.000000
set C1FILTERTHICK(4) 0.000000
set C1FILTERTHICK(5) 0.000000
set C1FILTERHOLE(1) 0.000000
set C1FILTERHOLE(2) 0.100000
set C1FILTERHOLE(3) 0.000000
set C1FILTERHOLE(4) 0.000000
set C1FILTERHOLE(5) 0.000000
set C2FILTERNAME "MyPinhole2"
set C2FILTERNUMBER(1) 1
set C2FILTERNUMBER(2) 2
set C2FILTERNUMBER(3) 0
set C2FILTERNUMBER(4) 0
set C2FILTERNUMBER(5) 0
.
.
set C3FILTERNAME "MyPinhole3"
set C3FILTERNUMBER(1) 1
set C3FILTERNUMBER(2) 2
set C3FILTERNUMBER(3) 0
set C3FILTERNUMBER(4) 0
set C3FILTERNUMBER(5) 0
.
.
12
1.2 PIXE Parameters
Background BACKGROUND
The major contributor to the background in the region from 1 to 10 keV is secondary
electron bremsstrahlung and this background has to be subtracted before the fitting.
This section defines how batty handles background subtraction. There are 4 different
modes of which modes 1 and 5 are probably the most useful. The first is a simple
background subtraction using a background spectrum given in a file. Modes 2 and 3
use a polynomial estimated from the spectrum while mode 5 uses an approach based
on a peak filling algorithm.
Mode 1 1
The first mode is a simple subtraction of a fixed background spectrum. The name of
this file has to be entered in the Background Filename field. The background spectrum
is given in a histogram format, similar to the data file format read by batty. The
channels in the background spectrum have to align with the channels in the spectra to
be analysed. However the intensity in each channel is given as a floating point value
instead of an integer, to allow for higher sensitivity. Because of the floating point
representation only 6 channels are given per line instead of 9 numbers in the spectrum
files. An example of the format is shown below.
Example of background file.
Background Spectrum for 2.5 MeVp on thin C 40uC -max 80 characters
22 750
0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.1 0.3 0.6 1.2
2.3 4.1 7.2 11.8 18.8 28.8
42.8 61.5 86.1 117.5 156.6 204.3
261.1 327.7 404.3 490.9 587.4 693.5
808.5 931.6 1061.9 1198.4 1339.9 1485.2
1633.1 1782.4 1932.1 2081.0 2228.2 2372.7
2513.9 2651.1 2783.6 2911.2 3033.3 3149.9
3260.7 3365.6 3464.7 3558.0 3645.4 3727.3
3803.6 3591.7 3660.5 3724.7 3784.4 3839.7
3890.7 3937.7 3980.7 4020.0 4055.5 4087.5
4116.1 4141.3 4163.4 4182.3 4198.2 4211.2
4221.3 4200.5 4165.6 4121.3 4066.8 3995.9
Mode 2 2
In mode 2 the background is modeled using an Nth order polynomial of the form
Back(Ei) = Sexp
Nsummationdisplay
k=0
ak(Ei ?E0)k (1)
where S is the term that describes the detector efficiency and self absorption. The
order of the N (NORD) and the constant E0 (ENORD) are entered into the two adjacent
fields. The next field contains the N +1 coefficients of the background polynomial ak.
These values have to be separated by blank spaces.
doiba Manual 13
1 INPUT PARAMETERS
Mode 5 5
Mode 5 defines a using a peak filling algorithm. Although it is not as smooth as a
polynomial fit, it reliably produces a usable background in most cases. This back-
ground is defined by the curvature CURV and low energy spacing ISP. Values of 1.001
for CURV and 2 for ISP produce good results for the background for most spectra.
IFITX IFITX
IFITX determines how the background is used in the least squares fit.
IFITX=1 The background is left fixed.
IFITX=2 The background is scaled, i.e. the shape is maintained but it?s magnitude
is varied during the fit.
IFITX=3 Thepolynomialparametersak ofequation1arevariedaspartofthefitting
procedure. If the background mode is 5 (IBAK=5) IFITX is automatically reset
from 3 to 2.
ITAIL ITAIL
Figure3: Tailelementse-
lection window.
ITAIL is a list of elements with an exponential tail distorting
the Gaussian peak. The elements in this list can not be
enteredmanually. Toselecttailelementsdoubleclickonthe
fieldandthewindowSelectTailElementsshowninFigure3
pops up, with the elements of the shopping (see LIST OF
ELEMENTS) list in the left pane and the tail elements on
the right.
To select an element double click on the element in the
left list and to de-select an element double click the element
in the right list.
LIST OF ELEMENTS ELEMENTS
ELEMENTS is the list of elements the PIXE spectra are anal-
ysed for, which is often referred to as shopping list. The
elements can be given in lower or upper case, although,
batty requires upper case. (The list is converted internally
by doiba.) If the list is entered by hand a simple element
name such as Ca refers to the k-lines, while, PbL means
the l-lines for lead.
Doubleclickingontheinputlinewillbringupaperiodic
table, from which the elements can be selected. In the table
k-lines are selected with the left mouse button, l-lines with
the middle mouse button and m-lines with the right one.
14
1.2 PIXE Parameters
Figure 4: Periodic Table window to select elements for PIXE analysis.
Hovering over an element, with the mouse will display a list with characteristic x-ray
energiesforthiselement. Thislistshowsboththex-rayenergiesandrelativeintensities
of the lines. The data is extracted from dset2 file, which is used by the analysis.
SUMPEAKS SUMPEAKS
If this number is greater then 0 an additional element called SUME is added to the shop-
ping list. The characteristic energies for this element are calculated as sums of the
highest energy peaks. SUMPEAKS is the number of elements to be included in the
calculation of energy positions and relative intensities for this element (SUME).
Batty Analysis Parameters
Emin ENERGYMIN
ENERGYMIN is the lower limit for the batty fit.
Emax ENERGYMAX
ENERGYMIN is the upper limit for the batty fit.
Cuto ECUTOFF
The concentration of an element is calculated by integrating the x-ray yield over the
range of ion beam. This takes into account the changing x-ray yield as the beam
doiba Manual 15
1 INPUT PARAMETERS
energy decreases, while the ion is penetrating deeper into the material. It also takes
into account the increased self-absorption of x-rays generated at greater depth. As a
consequence of both effects the contribution to the x-ray yield decreases with depth
or ion energy. To save processing time a low energy cut off ECUTOFF is defined, that
sets the low energy limit in the x-ray yield calculation. This parameter has no effect
for thin sample calculations. However, it can be used to simulate samples with an
intermediate thickness.
Batty Fitting Parameters
These parameters are used to control the fitting parameters in batty. The values are
optimised and should not be changed.
1.3 PIGE Parameters
This section contains the parameters controlling the PIGE analysis. The check-box is
used to switch the PIGE analysis on or off. The status is indicated by display above
the check-box, which shows either PIGE ON or PIGE OFF. If PIGE is ON PIGE
is automatically included in the analysis.
A number of parameters in this section are not activated yet. The input area for
these parameters is gray and input has been disabled. These parameters are intended
to allow comparsion of PIGE calibrations independent of the ?-ray detector efficiency
and detector geometry.
Energy Calibration
This sets the energy calibration for PIGE spectra and is used by ptanal. Note the
energy calibration parameter names in the run control files are the same for PIXE and
PIGE. However, internally the variables are different and because their values are read
from different control files, there is no risk of them being mixing up. Nevertheless care
has to be taken when the run control files are used to set the parameters.
gain ENERGYSLOPE
This is the slope of the energy calibration of the spectrum given in keV/channel.
o set ENERGYOFFSET
This is the offset of the energy calibration of the spectrum given in keV.
g-Ray Detector
The g-Ray Detector pull down menu can be used to set all detector parameters for detec-
tors predefined in the beamline configuration file. An example for the ?-ray detector
definition section of the beamline file is shown below. The beamline file is located
16
1.3 PIGE Parameters
in the data directory of the doiba package. Not all detector parameters have to be
defined in the detector definition file. If the distance of the detector from the target
can be varied, it may be useful to not define this value here.
Example of definition file for ?-detectors.
G-rayDetector: NewFred
GEfficiency: 58.500
DetectorDiam: 67.500
DetectorThick: 71.000
G-rayDetector: BIGFred
GEfficiency: 40.000
DetectorDiam: 64.100
DetectorThick: 57.500
ptanal peak analysis parameters
Det. Diam PIGEDETDIAM
PIGEDETDIAM is the diameter of the PIGE detector.
Thick (Ge) PIGEDETTHICK
PIGEDETTHICK is the thickness of the PIGE detector.
Distance PIGEDISTANCE
PIGEDISTANCE is the distance of the PIGE detector from the target.
E c PIGEEFFICIENCY
PIGEEFFICIENCY is the efficiency of the PIGE detector.
Start Fit PIGESTARTCHANNEL
PIGESTARTCHANNEL is the channel in which ptanal starts the peak search.
Width PIGEMINWIDTH
PIGEMINWITH is the minimum width for peaks. Peaks with a smaller width are dis-
carded by ptanal as noise.
STDV PIGESTDV
PIGESTDV is the minimum standard deviation for peaks. Peaks with a smaller area are
discarded by ptanal as noise.
doiba Manual 17
1 INPUT PARAMETERS
Search Width PIGEDELTA
PIGEDELTA is the search width for a peak. If a peak is found within this distance of the
characteristic energy it?s area is used to calculate the concentration for this element
If the energy calibration is not accurate, characteristic peaks may be discarded if the
value for PIGEDELTA is too small.
1.4 Experimental Setup
This section contains parameters common to all IBA techniques. This assumes that
the different techniques have been applied simultaneously and that these parameters
are indeed the same. The program is mainly intended for these types of analysis and
it can at this stage only be used in cases where the common parameters are the same
for the all IBA techniques.
Beam Energy BEAMENERGY
BEAMENERGY is the energy of the ion beam in MeV.
Total Charge TOTALCHARGE
TOTALCHARGE is the total accumulated charge used in the analysis in ?C.
Matrix Composition
In the standard mode the matrix composition of the sample is required for both PIXE
and PIGE. In PIXE the composition is used to calculated to energy loss of the beam
in the sample and the self absorption of X-rays.
In the iterative and oxide mode the composition is calculated using the PIXE and
PIGE results. In this case the 2 fields (CompELEMENTS and ConcELEMENTS) have to be
empty, otherwise elements in these fields are added to the calculated composition.
Main Components CompELEMENTS
CompELEMENTS isthelistofthemajormatrixelementoftheanalysedsample. Although
in principle elements with ppm concentrations can be included in this list, it is not
useful to include elements with concentrations smaller then 0.1%.
Double clicking on the enty window will bring up a window with a list of materials.
A material can be selected by double clicking the name. (see materials file in Sect. 3.3)
A standard composition for this material will then directly be entered into this and
the following field.
Concentrations ConcELEMENTS
ConcELEMENTS is a list of the concentration (in %) of the major matrix element in the
same order as the elements in CompELEMENTS in the entry above.
18
1.4 Experimental Setup
Double click the entry box and the dochemistry window will open. This allows to
convert chemical formulas in concentrations. (see Sec. 6.6)
Matrix
The Matrix field is used to select the method used to calculate the matrix compo-
sition. Three different methods can be selected;  xed/input, iterate or oxide. Clicking the
field with the selection will change the selection. When  xed/input is selected the input
matrix in the fields Main Components and Concentrations is used. If any of the other
two methods are used these fields should be kept empty and the matrix is calculated
form the PIXE and PIGE results. These 2 methods are described in more detail in
section 2. The selection in this field only applies to thick sample analysis.
Thick or Thin samples
The PIXAN package uses two different approaches to calculate concentrations from
peakareas. Oneassumesathinsample, inwhichcaseselfabsorptioninthesampleand
theenergylossoftheionbeaminthesamplearesmall. Thisisthecaseforforverythin
layers of material on a light matrix, such as a polymer film or graphite. An example
for this are fine particles collected on a filter material. In this case concentrations are
calculated in ng/cm2.
The second approach uses a full thick sample calculation, which takes into account
the beam energy loss and self absorption in the sample. In this case the results are
given in mg/kg. These samples can be solid samples or pressed powders. Pressed
powders are sometimes mixed with graphite to make them conductive, but also to
make it easier to press them into pellets. To account for this type of sample an extra
parameter has been added, which adds a fixed amount of graphite to the samples.
The same can be achieved by adding the graphite to the matrix composition.
However, in this case the results computed by doiba are for the pure sample before the
graphite was added, while the results calculated in the latter case are for the sample
including the graphite.
Errors
The errors resulting from the spectrum analysis include only statistical errors due the
fittingandbackgroundsubtraction. However, thisdoesnotincludesystematicerrorsin
calculation of the PIXE concentration due to uncertainties in excitation cross section,
beam energy loss etc. Therefore two parameters ERROREXPER and ERRORSTAND are
added to account for these additional sources of uncertainty.
Exp. Err. ERROREXPER
ERROREXPER is to account for systematic errors due in the theoretical parameters, used
to calculate cross sections and absorption of the x-rays.
doiba Manual 19
2 EXTRA MENUS
Cal. Err. ERRORSTAND
ERRORSTAND is supposed to account for systematic errors due to experimental param-
eters, such as uncertainties in the detector distance and the filter parameters.
1.5 General Parameter
This section contains general parameters that are used to control the operation of
doiba. The first field in this section allows to select a beamline. If there are different
beamlines or experimental setups used in a laboratory, then the parameters for these
can be recorded in a file. The set of parameters for each beamline can then be set by
selecting the beamline in this field. The parameters are stored in the file beamlines.
Example of definition file for beamlines.
Beamline: MP
X-rayDetector: Canberra 0502846
Distance: 33.00
DetectorAngle: 45.00
G-RayDetector: NONE
Beamline: SIBA1
X-rayDetector: ORTEC 8-1579
Distance: 98.00
DetectorAngle: 45.00
G-rayDetector: NewFred
Distance: 179.00
DetectorAngle: 45.00
Customer
CUSTOMER is used to enter the name of the customer for whom the analysis was per-
formed. This name will appear in the final PDF output document as customer.
Analysis
ANALYSIS is used to enter the date when the analysis was performed. This parameter
is used in the PDF output file.
2 Extra Menus
Most parameters that are required for the analysis can be set in the main menu.
However, there are 3 extra menus, the plot menu, the options menu and the iterative
menu, in which analysis parameters can be set.
20
Plot Menu
This menu can be accessed through the Plot button at the bottom of the GUI. The
Plot Menu has been made somewhat obsolete by the new File Viewer fv, which can
display spectra as well as the batty fit results interactively. fv will display rpt and
plot files and has a much more direct response to scale changes, compared to plotting
routinesofdoiba,whichcreatesapostscriptfilefromthedata. However,thepostscript
plots created from the settings of this menu are included in the final report file, and
therefore the values should be chosen so that the full spectrum is shown.
This menu allows to set the plot region for the spectra, for each IBA technique.
Minimum and maximum values as well as the distance of the tics can be set for both
X and Y axis. For both axis linear or logarithmic scales can be selected. In the latter
case the tics are set automatically. For the y axis the maximum value can be left blank,
in which case the maximum is chosen automatically and will vary from spectrum to
spectrum.
All spectra are plotted and written to a postscript file after the fitting and peak
finding has been completed, which means plotting ranges have to be chosen before the
fitting. However, the spectra can be re-plotted using the Replot function. In this case
all the spectra of the analysis are re-plotted, which will take some time.
By default the Y axis is set to logarithmic and Y-max value is left blank, which
means this value adjusted automatically for each spectrum. For PIXE spectra the
range is set from 0-25 keV, while PIGE spectra are shown from 0-2.0 MeV. These plot
settings are one of the view setting that are not saved and will therefore revert to
initial values whenever the program is started.
Options Menu
Figure 5: Option Menu.
The Options Menu is called through ctrl-o and is used
to set the names and parameters for external programs.
doiba uses external programs such as batty, thikc and
thins to extract peak areas from spectra and to calcu-
late concentrations from these peak areas. These pro-
grams may be changed over time or different versions
may exist for different purposes. This menu can be used
to select a different version of the program to be exe-
cuted.
The Standardfile is the data base containing informa-
tion about the reference materials. With this parameter
a different standard data base can be selected by the
users.
In the section data conversion an external conversion
program can be selected, that is called by the function
Convert Files. This can be used to convert a foreign
dataformatintothestandard9columndataformatused
doiba Manual 21
2 EXTRA MENUS
by PIXAN by calling an external program. The filenames for the data files must have
the same structure as the doiba data files, except the extension. The file extension
for the data files is given in the entry below.
Thelastsectionofthemenuselectshowthefinalresultsandespeciallyresultsbelow
the minimum detection limit (MDL) are reported in the output. Different ways of how
results below the MDL are reported can be selected. Concentrations below MDL can
either be reported as < mdl where mdl is the value of the minimum detection limit.
Another option is to set the concentration to -99.99 when their value is below the mdl.
This option may be selected when the data is further processed by another program
that requires a numerical value. In a third option the concentration is reported as
conc?, where the value is appended by a star (?), to mark that the result is below the
mdl. The preferred option is < mdl, the other options have only been added in case
the data is going to be used in other programs that require numeric values.
FromtheprimaryoutputfiletwoExcelformatcsvfilesarederived, thefirstofthese
isastraightcopyoftheoutputfile,whichhasafilenameoftheformPROJECTNAMEXc.csv.
A second csv output file is created with the results rounded to the precision of the
measurement. The number of significant digits for these results selected in the entry
box Decimal Places. In this file results above 0.01% can also be selected to be reported
in either percent or ppm, which is done with the radio buttons at the bootm of the
menu.
Iterative
TheIterativeOptionsMenuiscalledthroughctrl-iandisusedtocontrolthebehaviour
of the iterative and oxide analysis methods.
Figure 6: Iterative Op-
tions Menu.
Oxides OXIDES
In Oxides an oxides form for each element can be defined.
These are used to calculate the oxygen component in the
matrix. For each element only one oxide form can exists.
If more then one oxide form is given the last one appear-
ing in the list will overwrite any oxide defined previously.
As the list shows molecules such as CaCO3 can also be
defined, as long as only one element in the molecule is
part of the PIXE or PIGE output. In this case another
bin for carbon is automatically opened in which the car-
bon component of the molecule is collected.
Dark Matter Element DARKMATTERELEMENT
Dark Matter Element is the element that is used to make
up the remainder of the matrix missing for a total of 100%. Any element can be chosen
as dark matter element, however, only oxygen or carbon should be used. If Oxide mode
22
is chosen, the Dark Matter Element field should be cleared. If the field it is not empty
it will be used in a similar way as in the iterative mode, and the difference between
calculated the matrix and 100% will be made up by the element in this field. The
only difference is that, when the matrix is greater then 100% the value for the dark
matter element can be negative, and it will be subtracted from the oxygen total. In
this way the value for dark matter oxygen can be used as a measure of how consistent
the results are.
Number Iterations NumITERATION
Number Iterations defines the maximum number of iteration. When this number of it-
erations is reached the iterative process stops, regardless whether it has converged or
not.
Min Concentration MinConcITER
Min. Concentration is the minimum concentration an element has to have to be included
in the list of matrix elements. All elements with concentrations smaller than this value
will not be included in the matrix composition. This limits the number of elements in
the matrix composition.
Max Di erence Conc MaxConcDi ITER
Max. Di erence Conc is the largest relative change in the concentration of any element
before the iteration stops. When the results for all elements change by less then this
value the iterative process stops.
Composition Method
The Composition Method selects the method that is used to to define the matrix com-
position for the samples.
3 Files
There are a number of files required to run the programs of the doiba package. These
can be divided into Input, Run Control and Output files.
3.1 Input Files
The only input files to be provided by the user are the spectrum data files. Optionally
a batchfile can be used to define the list of spectra to be analysed.
doiba Manual 23
3 FILES
Name Example Format
PIXE Datafile pixe001.rpt rpt format
PIGE Datafile pige001.rpt rpt format
Table 1: List of input files used in the doiba package.
Program Example Comment
doiba 05feb08.Irc doiba rc (output)
PIXE calibration 05feb08.Xcrc PIXE rc
run batty 05feb08.Xbrc PIXE rc (output)
batty rc file 05feb08.brc batty input file
run conc 05feb08.Xrc PIXE rc (output)
conc rc file 05feb08.crc thin or thik input file
PIGE calibration 05feb08.Gcrc PIGE rc (output)
run ptanal 05feb08.Grc PIGE rc (output)
ptanal rc file 05feb08.ptrc ptanal input file
Table 2: List of run control files used in the doiba package.
3.2 Run Control Files
There are a number of file that store the parameters for each step along the analysis
chain,namely Run Batty, Run Conc, Calibrate PIXE and Calibrate PIGE Additionallytherearealso
the input files for the underlying programs such as batty, thikc, thins and ptanal.
These files are generated automatically by doiba and they control the operation of
the underlying programs. At this stage they are kept for debug purposes only. A list
of all the run control files is shown in Tab. 2.
The table shows that the parameters for PIXE and PIGE are stored in different
files. This has historical reasons, but this structure has been kept to be able to use
doiba, dopixe or dopige on the same data set. All additional parameters not used
in dopixe or dopige and common all common parameters are stored in the doiba rc.
Newer versions of doiba also store a copy of the dopixe and dopige parameters, thus
removing the need to load 3 different files to reload an old parameter set. If none of
the parameters has been changed between the different analysis steps the doiba rc
will contain the complete set of parameters of the analysis.
All the doiba run control files can be read by the program through rc-Files. This
allows to read previously used parameter sets, and saves the need to type them in by
hand.
24
3.3 Configuration and Data Files
3.3 Configuration and Data Files
There are a number of configuration files and data files that are used by doiba as well
as the underlying PIXAN package. A list of them is shown in Tab. 3.
The pige.config and filter.config allow the configuration of the doiba. The
PIGE part of doiba can be configured using pige.config. In this file the reactions
that are used in PIGE can be changed and new ones defined. An example file adding
a silicon reaction at 1.273 MeV is part of the doiba package.
filter.config is used to define the 3 predefined composite filters. These 2 files
are either be placed in the doiba data directory or the users home directory. In the
users home directory they have to be hidden files, which means the file names are
preceeded by a dot.
The IBAPRINTER and beamlines files are used to set the printers and beamline
parameters. The IBAPRINTER contains a list printers on the system, while beamlines
contains a description of beamlines and detectors. These can then directly be selected
in the pull-down menus in doiba.
The Standards and materials are reference material and material data bases.
The Standards file is required for calibration, while the materials file is used to
easily select the composition of a number of materials from the data base rather then
entering them by hand.
In the ListOfCalibrations file energy calibartions for a number of detectors can
be stored. Double clicking on one of the energy calibration entry boxes brings up a
selection box, from which a calibration can be selected.
3.4 Output Files
Output files can be divided into two categories, doiba output files and output files of
the underlying programs such as batty, thin, thick and ptanal. Each spectrum is
analysed individually by the underlying programs and a set of files is generated for
each spectrum file. The names of these file have the structure core###.ext, where
core### is identical to data file.
For doiba output files the PROJECTNAME forms the major part of the file name.
These are the files the users will be most interested in. Most of the other files are
only useful for debugging purposes and are therefore deleted when the doiba is closed
down through the Exit command.
4 Executable Functions
In doiba the sample analysis is a multi-step process. The first step is to fit the
experimental spectra and extract peak areas, while in the second step the peak areas
are converted into concentrations. The first step is performed by Run Batty and the
second by Run Concs. A 2 step process is used to allow the fitting of the spectra to
be optimised first. This step may have to be performed a couple of times before the
best fit to the data is found. The fit has to be optimised so that the fitted background
doiba Manual 25
4 EXECUTABLE FUNCTIONS
Filename Location Function
Standards doiba data directory data base for reference materials
materials doiba data directory composition data base
for different materials
IBAPRINTER doiba data directory list of printer names used by doiba
.ibaprinter users home directory same as above,
overwrites the above
beamlines doiba data directory defines beamline and detector parame-
ters to be selected by menu
ListOfCalibrations doiba data directory list of energy calibrations
for different beamlines
filter.config doiba data directory custom defined filters
.filter.config users home directory same as above,
overwrites the above
pige.config doiba data directory configuration of PIGE reactions used
.pige.config users home directory same as above,
overwrites the above
Table 3: List of configuration files used by the doiba package.
Program Example Comment
Calibration 05feb08.calib PIXE calibration output
batty 05feb08.area batty areas
thin or thick 05feb08.conc concentration output
oxide or iter 05feb08.comp composition output
Calibration 05feb08.Gcalib PIGE calibration output
ptanal 05feb08.Garea PIGE area output
ptanal 05feb08.Gconc PIGE concentration and area output
doiba 05feb08.pdf pdf summary of analysis
05feb08Xa.csv summary of PIXE areas in csv format
05feb08Xc.csv summary PIXE and PIGE concentrations
in csv format
05feb08Ga.csv summary of PIGE areas in csv format
05feb08XcR.csv summary PIXE and PIGE concentrations
in csv format, rounded results
batty pixe001.area batty area output
batty pixe001.plot batty fitting output
batty pixe001.bout raw batty output
thin or thik pixe001.conc raw thin or thik output
doiba pixe001.rps postscript of fitting output
ptanal pige001.ptarea ptanal area output
ptanal pige001.ptout ptanal raw output
doiba pige001.rps postscript of ptanal fit
Table 4: List of output files created by the doiba package.
26
4.1 Run Batty
realistically represent the bremsstrahlung background in the spectrum, but also to
capture all the elements present in the sample.
4.1 Run Batty
Run Batty starts the batty fitting procedure. Thedoibapackage is intended for analysis
of a large number of samples in a single step. There are two different ways to select
the spectra files that will be analysed. The first is by selecting use batch in which
case the BATCHFILE is read and all files listed in the batchfile will be analysed. Since
the batchfile may contain a large number of files, which can take some time to fit,
a second mode is porvided. In this mode a range of files can be selected through
the parameters FIRSTNUMBER to LASTNUMBER. This is useful to test and fine tune the
fitting parameters for a smaller number of spectra. However, it may also be used to
analyse a large number of files without the need to prepare a batchfile.
If use batch is selected the BATCHFILE is evaluated and all the spectra included in
the batch file are fitted. Apart from selecting the spectra to be analysed the batchfile
also allows to change selected parameters individually for each sample. In this case
the CHARGE:, COMP:, CARBON: parameters in the batch file are evaluated and used to
change these parameters individually for each sample.
During the analysis the output of batty is displayed in the message window. This
can be used to trace and debug errors occurring in batty. batty is run using the the
control file PROJECTNAME.brc. For debug purposes this file can be used to run batty
manually.
When the batty analysis is finished the results are summarised in the the Report
Window, an example of which is shown below (Fig. 7). The window shows a line with
the peak areas for each samples. The first column gives the run number of the sample,
which is the same number that appears in the file name. The third column is the
sample name, which is taken from the BATCHFILENAME. If the program is not run in
batch mode, it tries to read the sample name from the spectrum file. If no name is
given in the spectrum file this entry will be blank.
Fromthereportwindowthefittingprocedurecanbecheckedbyclicking Show Spectra.
At this stage it should be checked if the background is fitted correctly and if all the
peaks in the spectrum have been fitted. In case some of the peak have been missed
additional elements have to be added into the list of ELEMENTS.
When this step is completed and all the spectra have been fitted satisfactory, the
extracted areas can be converted into concentrations using Run Concs.
When PIGE analysis is selected the peak areas for PIGE are extracted simultane-
ously using ptanal. Therefore it is advisable to leave PIGE switched off while testing
the PIXE fitting and only use this option in the final fitting run. Once ptanal is
finished the results are summarised in the PIGE Report Window (see Fig.8). This
output has the same format as the batty output.
Fig. 9 shows a typical fit of a PIXE spectrum with batty. The figure shows three
different graphs. The black graph is the original spectrum, showing a large number of
characteristic X-ray lines between 1 and 20 keV. The red line shows the background
doiba Manual 27
4 EXECUTABLE FUNCTIONS
Figure 7: batty output summarised in the Report Window.
Figure 8: ptanal output sumarised in the Report Window.
28
4.1 Run Batty
Figure 9: batty fitting of PIXE spectrum with batty. The peak at 14.1 keV not fitted
in the spectrum means an element, in this case Sr is missing in the list of ELEMENTS.
Figure 10: A better fit of the spectrum by batty. This time all peaks are fitted. The
background also better represents the bremsstrahlung background.
doiba Manual 29
4 EXECUTABLE FUNCTIONS
subtracted from the spectrum by batty, while the blue line show the total fit, with the
green markers indicating the elements found by batty. The figure shows a very good
agreement between the fit and the spectrum. However, a characteristic X-ray line at
14.1 keV has not been fitted, indicating Sr in the sample. A closer inspection also
shows that the background is bulging to far into the X-ray peaks. This is because the
value for the curvature in the background fitting is too large.
After adding Sr to the element list and changing the value for the CURV from 1.002
to 1.0005 the fit is repeated, resulting in graphs of Fig.10. [6] The graph shows that
nowthe peakat 14.1keVhas beenfitted andthe fitfor thebremsstrahlung background
is more realistic.
4.2 Run Concs
Run Concs calculates concentrations from the peak areas extracted before by batty. The
behviour of Run Concs changes depending on whether the PIGE analysis is turned on or
off, thin or thick targets are selected and most importantly if an iterative calculation
of the matrix composition is selected.
When PIGE analysis is turned on both PIXE and PIGE concentrations are cal-
culated and the results are combined in a single output file. Otherwise only PIXE
concentrations are calculated.
For thick sample in bothPIXEandPIGEthe stopping of the ion beam in the target
material is taken into account, while for PIXE the self-absorption of the X-rays is
included as well. In order to account for both the composition has to be known, before
the calculation. Although in principle the composition can be determined from the
two measurements, this is not straight forward since not all elements can be measured.
Hence a number of different ways can be selected in the analysis software to estimate
the composition.
The simplest approach is to require the matrix composition to be given as an input
inordertocalculateconcentrations. Thisseemslikeacontradictionforananalysis: the
need provide the composition in order to get the concentration of elements. However,
in a number of cases the matrix composition is fairly well known and moreover small
changes of the composition only change the results within the margin of error. This is
thecaseinalargenumberanalysisundertakeninourlaboratory, whereknowmaterials
like obsidian are analysed for trace elements.
On the other hand, it would be useful to have a way to extract concentrations
without the need to provide a matrix composition. Fortunately this can be done by
making a few simple assumptions about the samples. Firstly the elements than can
not be detected by either PIXE and PIGE are generally elements lighter then fluorine.
In most samples this would probably be oxygen from an oxide formed with some of
the heavier elements in the sample. It can be assumed, that in most cases the missing
fraction to make 100 % is mainly oxygen. An iterative procedure can then be used to
calculate the matrix using the PIXE and PIGE results. To allow for more flexibility
the element used to complement the matrix can be set by the user.
However, if the oxygen in deed comes from an oxide formed with one of the heavier
30
4.3 Calibrate PIXE
elements the oxygen content can be calculated directly. Hence, in a second method a
oxide form can be specified for each element, which is then used to calculate the total
amount of oxygen. In this case the dark matter element has to be blank. If oxygen is
given as a dark matter element it will behave very similar to the iterative approach. If
the total matrix including the oxygen from the oxides is smaller or larger then 100%
the difference is made up by the dark matter oxygen. When the total matrix is larger
then 100% the dark matter oxygen will negative. In this way the dark matter element
is used to adjust the total matrix to 100%.
On the other hand if the field for the dark matter element is left blank, the total
matrix is adjusted by expanding it to 100%, while keeping the elemental ratios the
same.
For both iterative methods the field for the matrix composition has to be left
blank. Any elemental concentration given in the composition field will be added to
the calculated concentrations. This can be useful if the samples have been mixed with
a known amount of graphite or some other material. In this case this amount is added
to the calculated composition and will not be varied.
4.3 Calibrate PIXE
The Calibrate PIXE function allows the calibration of thePIXEanalysis. The name of this
function is somewhat misleading, because PIXE does not need calibrating and indeed
cannot be calibrated. However, a number of PIXEparameter may change slightly from
experimenttoexperimentandneedtobeadjustedandchecked. Thisfunctionprovides
an interface to do both in a convenient way using a standard reference material.
Parameters that may have to be adjusted are the filter parameters, distance of
detector, Be window thickness, ice thickness and total charge. Figure 11 shows the
calibration window, which contains all these parameters in a single window. When
the function is executed the program calculates the concentrations for all the samples
in standard string and compares them with the standard value given in standard data
base.
The Calibrate PIXE window has a number of function buttons that help to refine
the parameters. These functions are Summary, last Calib, Plot Calib, Plot Size, Auto
Calib, QA DataBase, Run Again, x-ray Yield and Plot Size.
ThelowerpartoftheCalibratePIXEwindowsummarisestheanalysisresultsofthe
standards. Comparison with the certified reference values can then be used to improve
the analysis parameters. Above the results window is a list of all the elements in the
standards with a tick box next to the name. In the standard data base a reference
value can be marked as certified. If a value is marked as certified this box will be
ticked for this element. This method is ambiguous, when different standards are used,
since the values for one element may be certified in one standard, but not in one of
the others. Hence it is advisable to use one reference material at a time.
To help optimse the parameters the ratio of measured to standard value can be
plotted for each element. This is done by the Plot Calib function and an example
of a graph is shown in Fig 12. In this plot only the selected elements will be show.
doiba Manual 31
4 EXECUTABLE FUNCTIONS
Figure 11: PIXE Calibration Window.
Figure 12: Plot of PIXE calibration results.
32
4.4 Calibrate PIGE
In this way elements for which the concentration is not certified or not well known
can be suppressed. The results for each individual standard are indicated by a gray
x, while the average and the standard deviation are marked by red dots and error
bars. The results for each individual standard are shown, to help identify if one of the
measurements is systematically different.
The graph also helps to decide which parameters have to be changed in order to
improve agreement between measurement and certified values. When all the measured
values are either too small or too large by the same fraction, this is a strong indication
that either the charge or the detector distance have to be adjusted. Changing either
of them will shift the whole graph up or down. In fact in this case it is difficult to
decide which of the two parameters should be changed.
If a discrepancy only exists for Al and Si, then measurement can be improved by
changing the Be-window thickness. The plot Calib window also allows to track these
changes and monitor the agreement between measured and certified values. In order
to do this the Run again function has to be used. When the analysis is rerun using
Run again, the results of the previous analysis are kept and plotted together with the
new results. The Run again function can be used repeatativly and a number of times,
however, the graph becomes crowded when too many results are shown on top of each
other. The calibration can be reset by running the calibration from the main menu
through Calibrate PIXE.
The graph can be resized using the Size Plot function. However, in order to view
the resized graph the function Plot Calib has to be called again. When the function
Run again is used the new results will be appended in the result window. The last
Calib function, deletes all previous results and displays only the results with the actual
parameters, while Summary produces a summary of all calibration analysis runs.
The Auto Calib and QA DataBase functions can be used to call external programs
that automatically optimse the parameters to achieve good agreement between mea-
sured and certified values and display and manage a data base of previous values of the
parameters. The DataBase function is useful to monitor parameters that will change
over time such as the ice thickness. Both functions require external programs, which
are not available on all systems.
For the PIXE calibration parameters a range can be defined, which is used by
the X-ray Yield function. This function visualizes the change of the X-ray yield for
variations of the parameters. The output graph can be resized using the Plot Size
function directly underneath the X-ray Yield button.
4.4 Calibrate PIGE
PIGE is a calibration technique and a standard is required. After the Calibrate PIGE
is pressed the PIGE Calibration window Fig 13 opens. This window displays the
major parameters of PIGE. It allows the user to adjust these parameters and try
different values during calibration. However, these parameters only influence the way
the ptanal will find and identify peaks in the spectrum.
This menu also has 6 buttons, Exit, Plot Calib, Print Calib Plot, Scale Calib,
doiba Manual 33
4 EXECUTABLE FUNCTIONS
Figure 13: PIGE calibration window.
Figure 14: PIGE calibration window.
CalibrateandWriteCalib. ExitisusedtoexitandclosethePIGECalibrationwindow.
Calibrate executes the PIGE calibration. In this case the peak areas for the ? peaks
are calculated and compared with the concentration of the respective element in the
standard. As in the PIXE calibration only the samples that are listed in the standard
list are analysed. As a result for each reaction a new calibration value is calculated
and displayed in the entry box. Above the entry box the original calibration value is
shown, while the value below the box shows the ratio between the original value and
34
4.5 Exit
the new value.
Plot Calib will show the ratios for the new calibration value versus the original
calibration value, for all the PIGE reaction. This graph can help to reveal systematic
errors. In case the standard is mixed with some amount of graphite and this has not
been taken into account there will be constant shift for all reactions. The same will
apply for any systematic errors in the charge measurement. In this way this graph can
help to identify some simple mistakes that can appear.
A long term average should be used as original calibration value. At this stage the
experimental geometry as well as the detector parameters are not taken into account,
therefore the calibration values depend on the experimental setup and the long term
averages have to be determined separately for each experimental setup.
With Print Calib Plot this calibration will be printed on the printer selected in
the main menu, while Scale Plot allows to re-scale the x and y axis of the graph.
Write Calib will write the calibration to the file pige.calib in the current working
directory. This file is read the next time when doiba is started, thus allowing the user
to access the previous calibration. However, whenever a calibration is performed this
file is automatically written and there is no need to write the file manually.
On the other hand calibration values can be entered manually. This may be done
in cases where a standard does not result in a good calibration for some elements.
In this case the user can enter his own calibration values for these elements in the
entry box. These values will then be used in any subsequent analysis, however, they
will not be saved automatically. This means they will not be available the next time
doiba is run, unless they have been saved manually using Write Calib. Therefore it
is recommended, whenever a calibration value is changed by hand to execute Write
Calib.
The PIGE Calibration menu is also used to select the reaction, that is used in the
iterative and oxide modes. In both modes the matrix composition is calculated from
the PIXE and PIGE results. For some elements a number of ?-rays can be used to
calculate their concentration. For Al for instance p-? reactions with ?-ray energies of
0.843 MeV and 1.014 MeV can be used. To select which reaction should be used the
tick-box above the reaction has to be selected. For each element only on reaction can
be selected.
Some elements, such as Al, Mg and Na can also be measured with PIXE and in the
iterative and oxide mode the PIXE analysis is always selected over PIGE. In order to
use the PIGE analysis for these elements they have to be removed from the shopping
list before calculating the concentrations. In order to achieve a better fit of the PIXE
spectra thses elements should remain in the shopping list during the fitting procedure.
4.5 Exit
The Exit function closes down doiba. There are different options that can be selected
before the program shuts down. The Exit Window is shown in Fig. 15. doiba creates
a number of temporary files, some of them can be used for debug purposes and can be
consulted to improve the analysis. By and large they will not be needed any longer
doiba Manual 35
5 COMMAND LINE OPTIONS
after the analysis is finalised. By selecting clean up in the Exit Window, these files
will be deleted.
Figure 15: Exit Window.
After closing doiba a pdf document can be created.
This document is intended as a summarising report of
the analysis and contains all the data of the analysis,
such as a table with all the concentrations, but also all
thePIXEandPIGEspectra. Thisdocumentsisintended
to be sent to the customer.
Additionaly the results of the calibration procedure,
such as a table with the calibration results as well as the
graph of calibration can be included. If the calibration results are not be included in
this document, this can be de-selected in options menu.
5 Command Line Options
doiba has a number of command line parameters that can be used to include the
program in scripts and produce simple programs to analyse a number of data set using
predetermined parameters. A list of command line options is given by
doiba -?
which is shown in the listing below. Most of the command line options are used to
read configuration files. The -c and ?config options are used to read thick, thin and
batty config files. These options were original included to read historical run control
files from these programs.
The ?Iconfig, ?Xconfig and ?Gconfig are used to load the doiba run control
files. These files can be appended by a number of commands, which will be executed
after the file has been read. The commands are shown in the listing below. Most of
them are equivalent to the Executable Functions in section 4. These commands can
be mixed with Unix commands. In this way an interface is available to write scripts
to analyse a number of different data sets. Since the commands and parameters are
read sequentially, the order of the commands is important.
doiba command line options
doiba version 0.90 29. Oktober 2007
IBA Analysis
-f filename filename with parameters for standards
-c filename filename of brc and crc files, without extension
--batch filename filename of batch file
--config filename filename of brc and crc files, without extension
--Iconfig filename filename of IBA rc file, with extension
--Xconfig filename filename of PIXE rc file, with extension
--Gconfig filename filename of PIGE rc file, with extension
--auto filename run batty & conc automatically using doPIXE rc file
-nofix stops the fix of the calib problem in batty
-fix use the fix of the calib problem in batty
-? this help
--help this help
36
The following commands can be used in the Iconfig file
each command has to be on a separate line
Exec unix-command
cd directory
RunBatty PrintBatty
RunConc PrintConc
RunCalib PrintCalib PlotCalib
RunPTANAL PrintPTANAL
RunGCalib PrintGCalib PlotGCalib
Exit
The behaviour of RunCalib and RunGCalib, is slightly different from the behaviour
of their equivalent in the GUI interface. Both commands execute an EvaluateBatchfile
command, which means the batchfile, if it exists, is searched for Reference Materials
listed in the Standard database. Any sample name that appears in the standard
database is included in the list of standards and analysed in the calibration. To bypass
this behaviour, the BATCHFILENAME has to be cleared, before RunCalib is executed.
However, the batchfile can be set afterwards to be used in the analysis. An examples
of how this can be done is shown below.
Example of the use of doiba functions in the rc file
#
# first set IBA parameters
#
[IBARC]
BEAMLINE: SR2
PIXEPATH: pixe
PIXEINFILENAME: pixe
BATCHFILEON: 1
BEAMENERGY: 2.50000
CompELEMENTS: NA AL SI CA K FE O
ConcELEMENTS: 3.23 6.79 34.30 0.89 3.63 1.78 39.14
.
.
PIGEANALYSISON: 0
#
# next set the parameters for PIXE
#
[PIXERC]
ENERGYSLOPE: 0.019900
ENERGYOFFSET: -0.050000
DXBE: 25.000
DXSI: 0.3000
DXAU: 0.0200
DTHIK: 4.2600
.
doiba Manual 37
6 ADDTIONAL COMMAND LINE TOOLS
.
#
# set a projectname to overwrite the one generated
#
NEWPROJECTNAME: AUTORUN
#
# make sure the batch file name is empty before calibration
# and then define the standards to be used in calibration
#
BATCHFILENAME:
STANDARDSTRING: 7,106(NBS278)
RunCalib
RunGCalib
#
# after the calibration is done set batch file name
# for analysis RunBatty and RunConcs
#
BATCHFILENAME: 20nov07.batch
RunBatty
RunConcs
The file should set the values of all parameters in the first part. Although PRO-
JECTNAME is saved in the run control files it is not set when the file is read. This is to
avoid using the same name for all subsequent analysis. However, in order to be able to
set this variable the identifier NEWPROJECTNAME is available. The above example thus
first clears the BATCHFILENAME, then defines the files containing the spectra with the
NBS278 standard to be number 7 and 106 and then executes the calibration. After
that the BATCHFILENAME is set to be used in the batty and concs analysis.
6 Addtional Command Line Tools
The doiba package comes with a number of tools to provide assistance prior to or after
the analysis. Some of these tool have a graphical user interface, while other are simple
command line tools. Tools having a GUI are generally linked into the doiba program
itself and can be called from doiba gui. However, they can also be used as stand alone
programes.
6.1 File Viewer
The File Viewer is called by fv. Fig. 16 shows the interface displaying an batty plot
output file. The File Viewer is intended for quickly viewing text or data files. It
recognises the spectrum and batty plot output format and automatically plots these
files as graphs rather showing them as ASCII text. All other files will be displayed
38
6.2 Batch Editor
as ASCII text. It can be accessed in doiba through the File Viewer button at the
bottom.
fv command line options
fv version 0.6 12. July 2007
File Viewer [-p pattern] [files]
-p pattern pattern for files
don?t forget put pattern in inverted commas
-? this help
--help this help
6.2 Batch Editor
The batch-editor can be used to create and easily edit batch files. Fig. 17 shows the
batch-editor interface. On the right side is it has sections for materials, carbon and
charge. In each of these sections is a listbox with a number of selections. Double click
onamaterialfromthematerialsistandtheselectionwillbeinsertedascompositionfor
the current sample, marked by the red line. If the sample already had a composition
next to its name this will be replaced by the selected one. The charge and carbon
content fields work in the same way.
6.3 Extract Batch Tool
Another way to create a batch file is the tool extract-batch, which automatically
creates a batchfile including all data files in the directory, where extract-batch is
executed. It is searching for all files with the same extension and will extract the
sample name. It then creates a file with the file numbers and sample names in the
batchfile format. The extension of the data files can be set by the command line option
-e. Other command line options of extract-batch are shown below.
extract-batch command line options
extract -batch version 0.9 01. May 2002
Create batchfile from spectra
This requires the sample name to be recorded in the spectrum files
-f filename name of batchfile to be created
-e ext of data files to be searched
-? this help
--help this help
.
6.4 Standard Data Base Tool
The standard data base tool is a tool to extract the composition of a reference material
from the data base. The command line options are shown in the lsiting below.
doiba Manual 39
6 ADDTIONAL COMMAND LINE TOOLS
Figure 16: fv interface.
Figure 17: batch-editor interface.
40
6.5 Periodic Table
standard command line options
standard shell script to extract reference material composition from
/usr/local/pixan/data/Standards
usage standard [LIST] standardname.
[-?] this help
.
Running standard without options will display a list of reference materials in
the data base. With the name of a reference material as option it will display the
composition and certified values of the material. An example for the usage of the
program and its output are shown below.
Example of usage of standard.
boson:~$ standard NBS278
NBS278
O 48.88 %
LI 0 ppm
F 500 ppm
NA 3.59 %
MG 1387 ppm
AL 7.49 %
SI 34.11 %
K 3.45 %
CA 0.70 %
TI 1500 ppm
MN 403 ppm
FE 1.43 %
*NI 0 ppm
*P 160 ppm
BA 1140 ppm
*CL 620 ppm
RB 127 ppm
SR 64 ppm
ZN 55 ppm
ZR 290 ppm
Y 39 ppm
.
6.5 Periodic Table
doperiod a tool that displays the periodic table is provided to easily access the char-
acteristic X-ray energies for elements. Clicking the right mouse button shows a list of
X-ray energies, similar to doiba. It shows the characteristic energies together with the
relative intensity of the line. For elements heavier then Sr both K and L-line energies
are displayed, while for elements above Hf only the L and M-line energies are shown.
The data from the dset2 data is used for the display and therefore if this dataset is
changed this will change.
Clicking the left mouse button will display the physical properties of the element.
Fig. 18 shows the doperiod window. The window shows as an example the display of
physical properties. It shows the nuclear charge, mass and natural mass as well as the
density and atomic density.
doiba Manual 41
6 ADDTIONAL COMMAND LINE TOOLS
Figure 18: Main window of doperiod showing the display of physical properties for
Zn.
6.6 Chemical Composition
.
Figure 19: dochemistry window.
A tool to calculate elemental concentrations
using a chemical formula is provided in
dochemistry. Placing the cursor and in
the entry box and pressing enter will cal-
culate the concentration of the elements in
weight percent, which is the input required
by doiba. Fig. 19 shows the display of the
program. The figure also gives an example
what type of expressions can be used. Simple
chemical formulas such as SiO2 can be used,
but also more complicated formulas such as
(Fe2O3)2(SiO2)4 can be entered.
The type of formulas is limited to single
brackets, which means brackets can not be placed inside brackets.
42
6.7 Energy Calibration
6.7 Energy Calibration
.
Figure 20: docalib window.
An energy calibrations tool is provide to eas-
ilycalculateenergycalibrationsforPIXEand
PIXE. Fig. 20 shows the docalib interface.
In the interface up to 5 energy channel value
pairs can be entered. Using the calibrate but-
ton at the bottom of the window calculates
the energy calibration using linear regression.
doiba Manual 43
6 ADDTIONAL COMMAND LINE TOOLS
44
II Examples
7 Thick Sample Analysis
This section goes through the various steps of a normal analysis. It also compares
results for the two different methods that can be used to calculate the sample matrix,
which are the iterative and oxide method. In the examples we will describe a combined
PIXE and PIGE analysis.
Afteralltheparametershavebeenenteredthefirststepistorun Calibrate PIXE.PIXE
is a calibration free technique and the term calibrate PIXE is a somewhat misleading.
What this step really does is verify some experimental parameters using and Standard
Reference Material. It may also be used to tweak some parameters to get a better
agreement between the measured and the reference values. For this purpose the Calibrate
PIXE interface allows to easily vary these parameters and see how the ratio of measured
to reference values changes for various elements.
We will also show how to use the different analysis modes. For this purpose the
well known Standard Reference Material NBS278 was analysed. The example will also
demonstrates the use of a composite pin hole filter, made of Perspex covered with
mylar. The Perspex was measured to be 1.84 mm thick Perspex filter with a 0.75 mm
diameter hole drilled into it. This is equivalent to 3.5% of the detector area (detector
diameter is 4 mm). The hole is covered with a 40 ?m thick mylar foil.
The parameters for this filter have been stored under the name Old-PinHole and
are loaded by clicking the check-box. Running Calibrate PIXE will analyse the spectra
listed as standards. For thick samples the composition stored in the standard database
is used as sample matrix in the analysis. After the analysis is completed the PIXE
Calibration window will (see Fig. 12) pops up, summarising the results.
The graphical representation of the calibration can be displayed through Plot Calib.
ThewindowshowninFig.21willpopupdisplayingthecalibrationplot. Onlyelements
selected in the Calibration window (see Fig. 11) will be shown in the calibration plot.
This is useful to exclude elements for which the reference values are not reliable.
The graph shows quite a significant difference between the measured values and
referencevaluesfora numberofelements. Theshapeofthedeviationforlightelements
shows that the mylar foil must be thinner then the 47 ?m. Reducing the mylar foil
thickness to 45 ?m and running the calibration again results in the blue curve in
Fig. 22. However, there is still some difference for all elements up to Zn. Adjusting
the thickness and the hole area, finally leads to the red curve in Fig. 22, which shows a
good agreement between the measured and reference values of the standard. Y and Sr
still show large deviation, but also have a large error. This is because these elements
are present in very low concentrations.
The next step is the PIGE calibration. In contrast to PIXE, PIGE is a calibration
doiba Manual 45
7 THICK SAMPLE ANALYSIS
Figure 21: PIXE calibration plot. The plot shows that for light elements, the results
are generally too low.
Figure 22: PIXE calibration plot, showing the results for various parameter sets..
46
SAMPLE
F(AREA)
F
Na
Al
SI
K
CA
TI
MN
FE
ZN
RB
SR
Y
ZR
NBS278
470
490
3.60%
7.4%
33.0%
3.2%
0.65%
0.16%
380
1.40%
41
120
65
43
240
NBS278
520
520
3.60%
7.4%
34.0%
3.4%
0.70%
0.16%
370
1.50%
45
130
67
43
280
NBS278
480
480
3.60%
7.6%
33.0%
3.2%
0.66%
0.16%
400
1.40%
51
110
56
42
270
NBS278
530
520
3.50%
7.6%
34.0%
3.4%
0.71%
0.17%
400
1.50%
49
120
56
<
35
260
NBS278
540
550
3.60%
7.5%
36.0%
3.8%
0.77%
0.17%
370
1.60%
61
130
78
<
82
270
NBS278
510
480
3.30%
7.4%
35.0%
3.5%
0.71%
0.16%
380
1.50%
52
110
61
32
230
NBS278
490
510
3.50%
7.4%
36.0%
3.5%
0.72%
0.17%
410
1.50%
44
110
70
46
280
Av
erage
506
507
3.53%
7.47%
34.43%
3.43%
0.70%
0.16%
387
1.49%
49
119
65
41
261
stdev
5.2%
5.1%
3.2%
1.3%
3.7%
6.0%
5.7%
3.3%
4.1%
4.6%
13.5%
7.6%
12.2%
13.0%
7.5%
Certified
500
500
3.59%
7.49%
34.11%
3.45%
0.70%
0.15%
403
1.43%
55
127
64
39
290
Table
5:
Results
using
oxide
calc
ulation,
where
the
total
matrix
is
complemen
ted
with
oxygen
thr
ough
the
oxide
from
of
the
elemen
t.
SAMPLE
F(AREA)
F
Na
Al
SI
K
CA
TI
MN
FE
ZN
RB
SR
Y
ZR
NBS278
470
480
3.60%
7.4%
33.0%
3.3%
0.66%
0.16%
380
1.40%
41
120
65
43
240
NBS278
520
520
3.60%
7.4%
34.0%
3.5%
0.71%
0.16%
370
1.50%
45
130
67
43
280
NBS278
480
480
3.60%
7.5%
33.0%
3.3%
0.68%
0.16%
400
1.40%
51
110
55
42
270
NBS278
530
520
3.50%
7.6%
34.0%
3.5%
0.72%
0.17%
410
1.50%
49
120
56
<
35
260
NBS278
550
550
3.70%
7.5%
36.0%
3.7%
0.75%
0.16%
370
1.60%
61
130
78
<
82
270
NBS278
510
480
3.30%
7.4%
35.0%
3.5%
0.71%
0.16%
380
1.50%
52
110
61
32
230
NBS278
490
510
3.50%
7.4%
36.0%
3.5%
0.72%
0.17%
410
1.50%
44
110
70
46
280
Av
erage
507
506
3.54%
7.46%
34.43%
3.47%
0.71%
0.16%
389
1.49%
49
119
65
41
261
stdev
5.7%
5.3%
3.6%
1.1%
3.7%
4.0%
4.1%
3.0%
4.6%
4.6%
13.5%
7.6%
12.5%
13.0%
7.5%
Certified
500
500
3.59%
7.49%
34.11%
3.45%
0.70%
0.15%
403
1.43%
55
127
64
39
290
Table
6:
Results
using
oxide
calc
ulation,
where
the
total
matrix
is
complemen
ted
with
oxygen
thr
ough
the
oxide
from
of
the
elemen
t.
doiba Manual 47
8 THIN SAMPLE ANALYSIS
Figure 23: PIXE calibration plot. The plot shows that for light elements, the results
are generally too low.
technique requiring a reference material. The only way to verify this calibration is to
compare it with previous calibration results on the same experimental setup.
After the calibration a number of spectra of the NBS278 standard material are
analysed using the iterative and oxide method. The results of both methods are shown
in Tab. 5 and Tab. 6. For Al the 1.014 MeV PIGE results were selected, since the Al
results from PIXE are not very reliable, because of the thick filter used in front of the
X-ray detector.
Table 5 shows results obtained using the iterative calculation techniques, while the
results of table 6 are calculated using the oxide method. Comparison between the 2
tables shows that both approaches give results very close to the certified values.
In a way this is not surprising, because the a standard was used to fine tune the
parameters. However, it demonstrate that the automatic calculation of the matrix,
works reliably.
8 Thin Sample Analysis
Thin sample analysis is mainly used for thin surfaces on polymers or even graphite.
One of its most common use is the analysis of aerosol filters. In fact this is one of the
strength of PIXE. Because of the short range of the ion beam, for thin layers such as
48
Figure 24: PIXE calibration plot, showing the results for various parameter sets..
fine particles filters the yield is still very high and thus very good sensitivity can be
achieved.
The analysis of thin samples is easier, since matrix effects as well as the stopping
of the beam do not have to be taken into account. However, because the thickness
of the sample is unknown, only an area density can be calculated, but no volume
concentrations.
Since the so called PIXE calibration is only a fine tuning of the analysis parame-
ters, either thin or thick samples can be used for this. PIGE on the other hand is a
calibration technique and therefore thin samples are required for calibration, if thin
samples are analysed. It has to be pointed out that depending on the ion beam energy,
the PIGE cross sections changes quite significantly. As a consequence of this PIGE
results are only reliable if the standards used in the calibration and the sample have
the same thickness, since no integration over the beam path is performed. This is less
important for PIXE which does not have strong resonance peaks like PIGE.
Thin sample analysis generally can be done with a simple Be filter, thick enough
to stop scattered protons from entering the detector. This makes the calibration far
easier and more reliable. Fig. 23 shows the calibration using micro-matter reference
samples and the nominal parameters for the Be filter thickness. The graph shows that
for Si and Al the measured values are lower then the reference values.
To correct this a thin layer of ice was added to the detector parameters. This
doiba Manual 49
8 THIN SAMPLE ANALYSIS
SAMPLE
AL
SI
P
S
CL
K
CA
TI
V
CR
MN
FE
CO
NI
CU
ZN
BR
PBL
ASP0103-10-07
Y
0.0
18*
0.06
0.033
1.045
10.36
1
0.20
6
0.211
0
0.002*
0
0.001*
0.045
0.004
0.002
0.001*
0.002*
0.005*
0.009*
ASP0107-10-07
R
0.009*
0.125
0.029
2.036
2.961
0.265
0.133
0.012
0.011
0
0.015
0.3
46
0.003*
0.004
0.008
0.065
0.02
5
0.027*
ASP0110-10-07
Y
0.0
41
0.172
0.053
3.432
0.048
0.157
0.113
0.006
0.004
0.003
0.006
0.1
93
0
0.005
0.01
0.019
0.031
0.013*
ASP0114-10-07
R
0.078
0.4
0.008*
3.32
4.1
98
0.415
0.24
0.007
0.008
0.002*
0.014
0.239
0
0.012
0.012
0.0
44
0.024
0.03
ASP0117-10-07
Y
0.2
14
0.925
0.089
9.427
2.28
0.729
0.465
0.037
0.006
0.008
0.0
24
0.758
0
0.004*
0.02
0.119
0.04
0.098
ASP0121-10-07
R
0.012*
0.244
0.032
2.919
6.189
0.398
0.243
0.01
0.012
0
0.00
1*
0.2
0.007
0.005
0.008
0.041
0.028
0.04
ASP0124-10-07
Y
0.1
11
0.61
0.141
11.70
3
0.115
0.461
0.374
0.029
0.007
0.014
0.021
0.4
26
0.007*
0.012
0.019
0.065
0.042
0.037
ASP0128-10-07
R
1.54
2.862
0.021
3.422
11.022
1.488
0.533
0.088
0.005*
0.001*
0.042
1.147
0.009*
0.007
0.02
0.248
0.03
8
0.092
ASP0803-10-07
Y
0.0
15*
0.112
1.421
1.209
13.622
0.321
0.49
3
0.011
0.008
0
0.026
0.278
0
0.007
1.235
0.794
0.001*
0.091
ASP0807-10-07
R
0.091
0.282
0.057
3.283
5.571
0.487
0.574
0.018
0.016
0.005
0.0
96
1.949
0.005*
0.002*
0.027
0.21
0.058
0.032
ASP0810-10-07
Y
0.3
24
1.069
0.003*
2.258
1.341
0.20
9
0.671
0.055
0.013
0.017
0.04
1.1
19
0.017
0.007
0.023
0.055
0.011*
0.041
ASP0814-10-07
R
0.166
0.792
0.02
6.347
4.007
0.894
1.095
0.03
0.039
0.005
0.124
3.913
0.012*
0.0
1
0.03
0.993
0.07
0.123
ASP0817-10-07
Y
0.4
98
1.866
0.149
15.244
3.547
1.47
7
2.236
0.065
0.047
0.005*
0.16
5.9
0.010*
0.02
0.081
0.484
0.053
0.24
ASP0821-10-07
R
0.025*
0.269
0.039
5.032
9.33
0.853
0.851
0.011
0.019
0.015
0.0
73
2.331
0
0.005*
0.001*
0.5
0.043
0.113
ASP0824-10-07
Y
0.2
02
0.821
0.628
15.743
0.906
1.31
4
1.308
0.046
0.04
0.027
0.113
3.5
74
0.024
0.018
0.215
1.035
0.101
0.312
ASP0828-10-07
R
0.361
1.463
0.02
3.96
10.668
1.272
0.927
0.045
0.006*
0
0.07
8
1.953
0.011*
0.003*
0.009
0.403
0.04
5
0.052
ASP1007-10-07
R
0.091
0.249
0.057
1.814
15.701
0.35
0.416
0.004*
0.018
0
0.007
0.4
42
0
0.009
0.015
0.033
0.047
0.023*
ASP1010-10-07
Y
0.0
78
0.254
0.006*
1.403
5.791
0.37
4
0.209
0.011
0.008
0.006
0.621
0.269
0.012
0.014
0.009
0.081
0.02
5
0.043
ASP1014-10-07
R
1.041
1.014
0.022
3.181
0.384
0.379
0.319
0.037
0.027
0.014
0.3
33
1.378
0.001*
0.007
0.04
0.291
0.019
0.114
ASP1021-10-07
R
0.72
1.204
0.073
7.701
1.634
0.881
0.362
0.045
0.026
0.02
2
1.05
0.649
0
0.005
0.065
0.2
33
0.062
0.044
ASP1024-10-07
Y
0.8
09
2.391
0.098
7.607
7.537
1.048
0.876
0.121
0.016
0.053
8.911
2.9
32
0
0.015
0.071
0.815
0.036
0.123
ASP1028-10-07
R
0.105
0.365
0.023
3.914
7.741
0.557
0.34
0.008
0.025
0.01
2
0.459
0.297
0.004*
0.009
0.003
*
0.221
0.02
0.051
ASP1103-10-07
Y
4.52
13.255
0
14.454
10.003
3.146
3.49
4
0.375
0.043
0.018
2.401
6.691
0.002*
0.017
0.079
0.919
0.12
4.02
6
ASP1107-10-07
R
0.711
1.949
0.001*
2.614
11.67
7
0.98
0.592
0.049
0.005*
0
0.195
0.505
0
0.003*
0.008
0.306
0.052
0.03
2
ASP1110-10-07
Y
0.05
0.078
0.016
1.362
10.004
0.574
0.222
0.006
0
0
0.002*
0.054
0.004
0.009
0.004
0.016
0.01
8
0.024
ASP1114-10-07
R
0.138
0.253
0.056
3.571
3.099
1.424
0.089
0.015
0.011
0.003*
0.067
0.07
0
0.005
0.007
0.052
0.05
0.157
ASP1117-10-07
Y
2.6
69
0.32
0.016
3.232
2.852
0.894
0.188
0.014
0.004
0.007
0.47
6
0.182
0.003*
0.007
0.008
0.061
0.022
0.139
ASP1121-10-07
R
4.04
0.334
0.06
3.462
6.8
87
0.991
0.286
0.011
0.024
0.005
0.61
0.131
0.002*
0.01
0.0
06
0.02
0.023
0.165
ASP1124-10-07
Y
0.4
76
0.375
0.038
5.669
15.94
2
1.29
5
0.606
0.013
0.002*
0
0.419
0.151
0.002*
0.002*
0.005
0.026
0.049
0.213
ASP1128-10-07
R
0.16
0.076
0.087
2.092
11.625
1.083
0.288
0.007
0.001*
0.001*
0.026
0.016
0.003
0.003
0.002*
0.034
0.061
0.04
ASP1803-10-07
Y
0.0
05*
0.167
0.024
1.465
9.346
0.57
6
0.244
0.002*
0.001*
0
0.017
0.108
0.006
0.006
0.009
0.038
0.021
0.004*
ASP1807-10-07
R
0.030*
0.048
0.043
2.131
24.41
5
0.48
5
0.483
0.007
0.014
0
0.013
0.012
0.005
0.003
0.007
0.004
0.00
9
0.005*
ASP1817-10-07
Y
0
0.1
1.05
2.117
5.2
93
0.426
0.246
0.011
0
0.02
0.009
0.227
0
0.002*
0.087
0.0
96
0
0.052
ASP1821-10-07
R
0.024
0.148
0.010*
1.528
1.269
0.397
0.111
0.007
0
0.003
0.011
0.1
68
0.007
0.411
0.007*
0.059
0.02
7
0.067
ASP1824-10-07
Y
0.1
31
0.389
0.05
2.04
0.031
0.346
0.12
0.014
0.006
0.013
0.01
0.245
0.002*
0.009
0.007
0.0
31
0.026
0.062
ASP1828-10-07
R
0.194
0.716
0.025
3.462
2.933
0.747
0.251
0.033
0.013
0.004
0.0
16
0.329
0.005*
0.013
0.014
0.07
0.048
0.069
ASP2303-10-07
Y
0.3
51
1.333
0.09
5.926
0.022
0.507
0.225
0.045
0.001*
0.001*
0.006
0.43
0
0
0.013
0.056
0.022
0.05
ASP2307-10-07
R
0.101
0.511
0.031
2.54
5.461
0.77
0.227
0.021
0.00
1*
0.00
3*
0.0
03*
0.3
17
0.007
0.008
0.013
0.084
0.036
0.044
ASP2310-10-07
Y
0.2
91
1.115
0.205
13.97
0.08
0.62
0.401
0.047
0
0.00
5
0.014
0.477
0.008
0.007
0.014
0.079
0.03
0.043
ASP2314-10-07
R
0.269
1.015
0.008*
2.882
9.807
1.075
0.366
0.03
0.008
0.003*
0.01
0.27
0
0
0.01
0.0
27
0.024
0.001*
Table
7:
Results
for
thin
samples
in
ng/cm
2.
50
Figure 25: batty fit of an aerosol filter sample.
changes only the concentration of the light elements and the results of a rerun of the
calibration is shown in Fig. 24. This shows very good agreement between the measured
and the reference values. For all the elements the spread is about 10% which is quite
wide. However, it is well known that in the micro-matter samples the reference value
for Sr is overestimated.
Figure 25 shows a fit for a typical spectrum from an aerosol filter samples. The
spectrum shows a large number of peaks, all of which are quite well fitted.
Table 7 shows the results of for some thin samples. The results are given in
ng/cm62. The table shows that a large number of elements can be analysed simul-
taneously with high sensitivity. Values marked with a star indicate that the result is
below the minimum detection limit (MDL).
doiba Manual 51
8 THIN SAMPLE ANALYSIS
52
Appendix
This section is added for completeness and debugging purposes. It contains and de-
scribes the run control files for the PIXAN package programs batty, thin and thick
as well for ptanal. All the above programs are written in such a way that they can
analyse a number of spectra contained in single file in one session using the same pa-
rameters. Individual spectra are identified by their block number, which is the first
number in the second line of the spectrum.
Thisapproachwasnotusedinthe doiba package, sinceitusesthesameparameters
for all spectra. To overcome this limitation, each spectrum is run individually through
the programs of the PIXAN package.
The information in this section is not required to run the doiba package. However,
it may be used to debug any problems in the analysis program.
A PIXAN package
The doiba package at the moment does both PIXE and PIGE analysis, whereby both
are combined to produce a result based on both. The PIXE analysis part is based
on the PIXAN package, which performs the main calculations. The PIXAN package
is comprised of two main parts batty and conc. Batty itself does the fitting of the
spectra and provides peak areas for the X-ray peaks. These areas are used by concs
to calculate the concentrations.
A.1 BATTY
batty is executed from the command line without any command line parameters. The
run control file is entered after the prompt. The listing below shows how batty is run,
the run control file in this case has the syntax used by doiba.
Example of command line execution of batty
boson:~/ANALYSIS/test$ batty98
Please enter your plotting choice
screen is type 1
zeta 2
laser 3
3
Enter the control file for running
The default is runbatty.run If you wish that use CR
If you want the demonstration enter demorun.run
28feb08.brc
doiba Manual 53
A PIXAN PACKAGE
BATTY Configuration File
The batty run control file has a fixed format. An example is show below
Example of batty run control file
16 1 -1 7
pixe031.plot
0.019900 -0.050000
0.050000 0.003000 0.003000 1.000000
25.000000 0.300000 0.020000 4.260000 0.83000 0.000000
9
2
1 0.048 0.000000
2 1.86 0.034
5
1.002 3
1 1
pixe031.area
NOSE
SUME
5
1.0000 20.0000
6 1
FE AL SI P S CL K CA TI V CR MN NI CU ZN
GA GE AS RB SR Y ZR NB PBL END
1
/home/usr/analysis/pixe/pixe031.rpt
1113
-1
Line 1: The first line contains four integer numbers, MODE, IPLOT, IDELY, IBAKC.
MODE describes the plotting mode, IPLOT is > 1 if plot data should be written and
the filename for the plot has to follow in the next line. If the plot is to be displayed
on the screen IDELY is the time the plot will be displayed on the screen. IBACKC is the
background colour for the plot.
Line 1a: When IPLOT is greater zero the the next line provides the name for the file
to which the plot data will be written.
Line 2: The next line in the file contains DELTE and CALNT the energy calibration
for the spectra.
e = DELTE ?i+CALNT (2)
54
A.1 BATTY
Line 3: This line contains XBE, XSI, XAU, XTHICK, FG, XICE.
Line 4:
This line contains IFILT, which determines the filter
IFILT Filter Type
0 no filter
1 Mylar filter
2 Perspex
3 Kapton
4 Beryllium
5 Graphite
6 Aluminium
7 Helium
8 Air
9 define layers from the above list
10 define your own including layers
Line 4a: When IFILT is greater then 1 and below 9 the next line contains THICK and
HOLE, the thickness of the filter and the hole size in the filter.
When IFILT is 9 the next line gives NLAYER the number of layers in the filter. This
will be followed by NLAYER lines of the format THICK HOLES.
Line 5: Line 6 gives IBAK the background. IBAK can have values from 1 to 5, which
have the following meaning.
IBAK
1 a background spectrum drawn from the same
dataset as the experimental data is used
2 values for the polynomial fit are read in
3 polynomial parameters are calculated
4 polynomial parameters are read in with the spectrum
5 the peak filing background is used
Line 5a-1: With IBAK 1
Line 5a-2: With IBAK 2 the next line contains ENORT and NORD which is followed
by:
Line 5b-2: With IBAK 2 this is followed by POLY(I), I=1,NORD+1
doiba Manual 55
A PIXAN PACKAGE
Line 5a-3: With IBAK 3 or 4 the next line contains ENORT and NORD.
Line 5a-5: With IBAK 5 the next line contains CURV and ISP, where CURV is the
curvature parameter and ISP is the low energy spacing for the peak filing background.
Line 6: The next line contains IREP and IFILE, where IREP determines how the pro-
gram handles negative peak areas. If IREP is positive negative areas are deleted from
the fit and the calculation is repeated. IFILE determines whether the calculated peak
areas are output onto disk, so that they can be used for further calculations. If IFILE
is positive, then element names and peak areas are placed on disk and the next line
following contains the filename
Line 6a: If IFILE is greater then 0 then this line contains the filename to which the
peak areas are written.
Line 7: TESTSELF self absorption This is used to set whether self absorption
effects are included in the background calculation and relative intensities. If this is
set to SELF, self absorption effect corrections are made. If it is set to ASI these
corrections are not made and the spectrum is not divided by the detector efficiency
before the minima are found for determining the background polynomial. If Selftest
is set to neither of these values, no self absorption corrections are made.
Line 7a: NMAT If TESTSELF=SELF it is followed by NMAT the number of major
components.
Line 7b: TSEL, CONC The name for each major component and its concentration.
(6 elements to a line).
Line 8: SUME The next line contains SUME which can have the values SUME and
NOSU. If SUME equals SUME then an element called SUME is included in the fit and
the next line contains the number NSUMIN, which is the number of elements that will
be summed over.
Line 8a: NSUMIN NSUMIN is the number of elements included in the calculation of
sumpeaks.
Line 9: IFIX, ITAIL
Line 10: ELO, EHI Lower and upper limit of the batty fit.
56
A.2 CONCS
Line 11: Element list The next line is the list of elements. This list can be broken
over more then one line and has to be terminated by END after the last element. All
elements have to be listed in capital letters. To include L and M lines in the list the
element name is appended by an L or M.
Line 12: A value below 2 indicates that the next line contains the spectrum file
name.
Line 12b: Spectrum File Name Spectrum File Name with full path.
Line 13: Block Numbers A list of block numbers of the spectra to be analysed
by batty. The list is terminated by -1.
A.2 CONCS
CONCS Configuration File
Example of concs run control file
-1 1
pixe031.area
93.000 0.00000 45.00000 4.00000
2.5 0.5 15
25.000000 0.300000 0.020000 4.260000 0.83000 0.000000
9
2
1 0.048 0.000000
2 1.86 0.034
AL SI P S CL K CA TI V CR MN FE NI CU ZN
GA GE AS RB SR Y ZR NB PBL END
Put any comment here
C O END
0.5 0.5
Line 1: IPRT, IOUT This line contains IPRT and IOUT. IPRT controls the output of
concs. If IPRT is negative only the thick target yield is printed. If IPRT is positive a
comprehensive output is produced. IOUT controls the input of concs If IOUT is greater
then zero, the next line contains file and path for the area input file, which is the batty
output file.
Line 1a: Area data filename This line contains the path and name of the area
input file, if IOUT is greater then zero.
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Line 2: DIST, THTIN, THEOUT, DIAM The next line DIST, THTIN, THEOUT, DIAM.
Line 3: EHI, ELO, CHAR EHI and ELO and the upper and lower limit of the beam
energy over which the X-ray yield is integrated. CHAR is the total charge of analysis.
Line 4: XBE, XSI ,XAU, XTHICK, FG, XICE The next line is XBE, XSI, XAU, XTHICK, FG,
XICE.
Line 5:
This and subsequent lines defines the filter IFILT. The same format as in batty is used.
Line 6: Element list The next line is the list of elements. This list can be broken
over more then one line and has to be terminated by END. All elements have to be
listed in capital letters.
Line 7: Matrix Composition Elements This line contains the list of the matrix
elements and is terminated by END. The elements have to be entered in capital letters.
Line 7b: The next line contains the relative concentration of the matrix elements,
in the same order as the elements in the above line. This line does not have to be
terminated by END.
In concs a separate file is needed that selects the blocknumbers, to be analysed.
A.3 PIXAN data files
The PIXAN package uses 4 data input files dset2, dset3, dset4 and dset5. dset2
contains a list characteristic X-ray energies and intensities for all elements. The format
is Element and number of characteristic X-ray line entries in file, followed by lines with
the X-ray energy and the relative line intensity. In most cases the intensity for K? of
L? is set to 1.0. The list has separate entries for K, L and M lines.
Format of dset2 data file
NA 1
1.041 1.000
MG 1
1.253 1.000
AL 1
1.486 1.000
SI 2
1.736 1.000 1.839 0.027
P 2
2.013 1.000 2.139 0.043
S 2
2.307 1.000 2.464 0.059
CL 2
2.621 1.000 2.816 0.082
AR 2
2.955 1.000 3.190 0.105
58
A.3 PIXAN data files
K 2
3.312 1.000 3.589 0.117
CA 2
3.690 1.000 4.012 0.128
A listing of the data file dset3 is shown below.
Listing of dset3 data file
H 1.000
0.5977000D+03 0.1440000D+01 0.2426000D+03 0.1200000D+05
0.1159000D+00 0.5099000D-03 0.5436000D+05 -0.5052000D+01
0.2049000D+01 -0.3044000D+00 0.1966000D-01 -0.4659000D-03
0.0 0.0 0.1360000D-01 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
HE 2.000
0.1505000D+03 0.1397000D+01 0.4845000D+03 0.5873000D+04
0.5225000D-01 0.1020000D-02 0.2451000D+05 -0.2158000D+01
0.8278000D+00 -0.1172000D+00 0.7259000D-02 -0.1660000D-03
0.0 0.0 0.2500000D-01 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
LI 3.000
0.8683000D+02 0.1600000D+01 0.7256000D+03 0.3013000D+04
0.4578000D-01 0.1530000D-02 0.2147000D+05 -0.5831000D+00
0.5620000D+00 -0.1183000D+00 0.9298000D-02 -0.2498000D-03
0.0 0.0 0.5500000D-01 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
BE 4.000
0.6685000D+02 0.2590000D+01 0.9660000D+03 0.1538000D+03
0.3475000D-01 0.2039000D-02 0.1630000D+05 0.2779000D+00
0.1745000D+00 -0.5684000D-01 0.5155000D-02 -0.1488000D-03
0.0 0.0 0.1120000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
B 5.000
0.5573000D+02 0.2815000D+01 0.1206000D+04 0.1060000D+04
0.2855000D-01 0.2549000D-02 0.1345000D+05 -0.2445000D+01
0.1283000D+01 -0.2205000D+00 0.1560000D-01 -0.3930000D-03
0.0 0.0 0.1880000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
C 6.000
0.5016000D+02 0.2989000D+01 0.1445000D+04 0.9572000D+03
0.2819000D-01 0.3059000D-02 0.1322000D+05 -0.4380000D+01
0.2044000D+01 -0.3283000D+00 0.2221000D-01 -0.5417000D-03
0.0 0.0 0.2840000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
N 7.000
0.4302000D+02 0.3350000D+01 0.1683000D+04 0.1900000D+04
0.2513000D-01 0.3569000D-02 0.1179000D+05 -0.5054000D+01
0.2325000D+01 -0.3713000D+00 0.2506000D-01 -0.6109000D-03
0.0 0.0 0.4010000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
O 8.000
doiba Manual 59
A PIXAN PACKAGE
0.3766000D+02 0.3000000D+01 0.1920000D+04 0.2000000D+04
0.2230000D-01 0.4079000D-02 0.1046000D+05 -0.6734000D+01
0.3019000D+01 -0.4748000D+00 0.3171000D-01 -0.7669000D-03
0.0 0.0 0.5320000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
F 9.000
0.3171000D+02 0.2352000D+01 0.2157000D+04 0.2634000D+04
0.1816000D-01 0.4589000D-02 0.8517000D+04 -0.5571000D+01
0.2449000D+01 -0.3781000D+00 0.2483000D-01 -0.5919000D-03
0.0 0.0 0.6870000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
NE 10.000
0.2985000D+02 0.2199000D+01 0.2393000D+04 0.2699000D+04
0.1568000D-01 0.5099000D-02 0.7353000D+04 -0.4408000D+01
0.1879000D+01 -0.2814000D+00 0.1796000D-01 -0.4168000D-03
0.0 0.0 0.8670000D+00 0.2000000D+03
0.0 0.0 0.2920000D+01 0.0
0.0 0.3070000D+01 0.0 0.0
0.5400000D-02
NA 11.000
0.2621000D+02 0.2869000D+01 0.2628000D+04 0.1854000D+04
0.1472000D-01 0.5609000D-02 0.6905000D+04 -0.4959000D+01
0.2073000D+01 -0.3054000D+00 0.1921000D-01 -0.4403000D-03
0.0 0.6300000D-01 0.1072000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
MG 12.000
0.2478000D+02 0.4293000D+01 0.2862000D+04 0.1009000D+04
0.1397000D-01 0.6118000D-02 0.6551000D+04 -0.5510000D+01
0.2266000D+01 -0.3295000D+00 0.2047000D-01 -0.4637000D-03
0.0 0.8910000D-01 0.3050000D+00 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
AL 13.000
0.2233000D+02 0.4739000D+01 0.2766000D+04 0.1645000D+03
0.2023000D-01 0.6628000D-02 0.6309000D+04 -0.6061000D+01
0.2460000D+01 -0.3535000D+00 0.2173000D-01 -0.4871000D-03
0.0 0.1180000D+00 0.1559000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
SI 14.000
0.2145000D+02 0.4700000D+01 0.3329000D+04 0.5500000D+03
0.1321000D-01 0.7138000D-02 0.6194000D+04 -0.6294000D+01
0.2538000D+01 -0.3628000D+00 0.2220000D-01 -0.4956000D-03
0.0 0.1491000D+00 0.1838000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
P 15.000
0.1945000D+02 0.3647000D+01 0.3561000D+04 0.1560000D+04
0.1267000D-01 0.7648000D-02 0.5942000D+04 -0.6527000D+01
0.2616000D+01 -0.3721000D+00 0.2267000D-01 -0.5040000D-03
0.0 0.1890000D+00 0.2142000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
S 16.000
0.1879000D+02 0.3891000D+01 0.3792000D+04 0.1219000D+04
0.1211000D-01 0.8158000D-02 0.5678000D+04 -0.6761000D+01
60
A.3 PIXAN data files
0.2694000D+01 -0.3814000D+00 0.2314000D-01 -0.5125000D-03
0.0 0.2290000D+00 0.2472000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
CL 17.000
0.1699000D+02 0.5714000D+01 0.4023000D+04 0.8786000D+03
0.1178000D-01 0.8668000D-02 0.5524000D+04 -0.6994000D+01
0.2773000D+01 -0.3907000D+00 0.2361000D-01 -0.5209000D-03
0.0 0.2700000D+00 0.2822000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
AR 18.000
0.1508000D+02 0.6500000D+01 0.4253000D+04 0.5300000D+03
0.1123000D-01 0.9178000D-02 0.5268000D+04 -0.7227000D+01
0.2851000D+01 -0.4000000D+00 0.2407000D-01 -0.5294000D-03
0.0 0.3130000D+00 0.3202000D+01 0.2000000D+03
0.0 0.2740000D+01 0.2790000D+01 0.0
0.3030000D+01 0.2730000D+01 0.0 0.5330000D-03
0.1380000D-01
K 19.000
0.1541000D+02 0.5833000D+01 0.4482000D+04 0.5457000D+03
0.1129000D-01 0.9687000D-02 0.5295000D+04 -0.7440000D+01
0.2923000D+01 -0.4094000D+00 0.2462000D-01 -0.5411000D-03
0.0 0.2940000D+00 0.3607000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
CA 20.000
0.1503000D+02 0.6252000D+01 0.4710000D+04 0.5533000D+03
0.1112000D-01 0.1020000D-01 0.5214000D+04 -0.7653000D+01
0.2995000D+01 -0.4187000D+00 0.2516000D-01 -0.5529000D-03
0.2500000D-01 0.3460000D+00 0.4038000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
SC 21.000
0.1340000D+02 0.5884000D+01 0.4938000D+04 0.5609000D+03
0.9995000D-02 0.1071000D-01 0.4688000D+04 -0.8012000D+01
0.3123000D+01 -0.4350000D+00 0.2605000D-01 -0.5707000D-03
0.7000000D-02 0.4020000D+00 0.4496000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
TI 22.000
0.1258000D+02 0.5496000D+01 0.5165000D+04 0.5685000D+03
0.9474000D-02 0.1122000D-01 0.4443000D+04 -0.8371000D+01
0.3251000D+01 -0.4513000D+00 0.2694000D-01 -0.5886000D-03
0.4000000D-02 0.4560000D+00 0.4965000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
V 23.000
0.1183000D+02 0.5055000D+01 0.5391000D+04 0.9523000D+03
0.9117000D-02 0.1173000D-01 0.4276000D+04 -0.8731000D+01
0.3379000D+01 -0.4676000D+00 0.2783000D-01 -0.6064000D-03
0.2000000D-02 0.5130000D+00 0.5465000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
CR 24.000
0.1159000D+02 0.4489000D+01 0.5616000D+04 0.1336000D+04
0.8413000D-02 0.1224000D-01 0.3946000D+04 -0.9090000D+01
0.3507000D+01 -0.4838000D+00 0.2872000D-01 -0.6243000D-03
0.2000000D-02 0.5740000D+00 0.5989000D+01 0.2000000D+03
doiba Manual 61
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0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
MN 25.000
0.1097000D+02 0.3907000D+01 0.5725000D+04 0.1461000D+04
0.8829000D-02 0.1275000D-01 0.3785000D+04 -0.9449000D+01
0.3635000D+01 -0.5001000D+00 0.2961000D-01 -0.6421000D-03
0.3000000D-02 0.6400000D+00 0.6540000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
FE 26.000
0.1079000D+02 0.3963000D+01 0.6065000D+04 0.1243000D+04
0.7782000D-02 0.1326000D-01 0.3650000D+04 -0.9809000D+01
0.3763000D+01 -0.5164000D+00 0.3050000D-01 -0.6600000D-03
0.4000000D-02 0.7080000D+00 0.7112000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
CO 27.000
0.1022000D+02 0.3535000D+01 0.6288000D+04 0.1372000D+04
0.7361000D-02 0.1377000D-01 0.3453000D+04 -0.1017000D+02
0.3891000D+01 -0.5327000D+00 0.3139000D-01 -0.6779000D-03
0.3000000D-02 0.7790000D+00 0.7709000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
NI 28.000
0.1026000D+02 0.4004000D+01 0.6205000D+04 0.5551000D+03
0.8763000D-02 0.1428000D-01 0.3297000D+04 -0.1053000D+02
0.4019000D+01 -0.5490000D+00 0.3229000D-01 -0.6957000D-03
0.4000000D-02 0.8550000D+00 0.8333000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
CU 29.000
0.9482000D+01 0.4175000D+01 0.4673000D+04 0.3878000D+03
0.2188000D-01 0.1479000D-01 0.3174000D+04 -0.1118000D+02
0.4252000D+01 -0.5791000D+00 0.3399000D-01 -0.7314000D-03
0.2000000D-02 0.9320000D+00 0.8979000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
ZN 30.000
0.9217000D+01 0.4750000D+01 0.6953000D+04 0.2952000D+03
0.6809000D-02 0.1530000D-01 0.3194000D+04 -0.1157000D+02
0.4394000D+01 -0.5980000D+00 0.3506000D-01 -0.7537000D-03
0.8000000D-02 0.1021000D+01 0.9659000D+01 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
GA 31.000
0.8642000D+01 0.5697000D+01 0.7173000D+04 0.2026000D+03
0.6725000D-02 0.1581000D-01 0.3154000D+04 -0.1195000D+02
0.4537000D+01 -0.6169000D+00 0.3613000D-01 -0.7759000D-03
0.1000000D-01 0.1117000D+01 0.1036800D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
GE 32.000
0.8300000D+01 0.6300000D+01 0.6496000D+04 0.1100000D+03
0.9689000D-02 0.1632000D-01 0.3097000D+04 -0.1234000D+02
0.4680000D+01 -0.6358000D+00 0.3721000D-01 -0.7981000D-03
0.1000000D-01 0.1218000D+01 0.1110400D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
62
A.3 PIXAN data files
0.3120000D-01
AS 33.000
0.8042000D+01 0.6012000D+01 0.7611000D+04 0.2925000D+03
0.6447000D-02 0.1683000D-01 0.3024000D+04 -0.1272000D+02
0.4823000D+01 -0.6547000D+00 0.3828000D-01 -0.8203000D-03
0.1000000D-01 0.1325000D+01 0.1186800D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
SE 34.000
0.7630000D+01 0.6656000D+01 0.7395000D+04 0.1175000D+03
0.7684000D-02 0.1734000D-01 0.3006000D+04 -0.1311000D+02
0.4965000D+01 -0.6735000D+00 0.3935000D-01 -0.8425000D-03
0.5700000D-01 0.1436000D+01 0.1265800D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
BR 35.000
0.7540000D+01 0.6335000D+01 0.8046000D+04 0.3652000D+03
0.6244000D-02 0.1785000D-01 0.2928000D+04 -0.1340000D+02
0.5083000D+01 -0.6906000D+00 0.4042000D-01 -0.8675000D-03
0.1000000D+00 0.1550000D+01 0.1347400D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
KR 36.000
0.7190000D+01 0.7250000D+01 0.8262000D+04 0.2200000D+03
0.6087000D-02 0.1836000D-01 0.2855000D+04 -0.1369000D+02
0.5200000D+01 -0.7076000D+00 0.4150000D-01 -0.8925000D-03
0.9400000D-01 0.1675000D+01 0.1432200D+02 0.2000000D+03
0.2440000D+01 0.2700000D+01 0.2660000D+01 0.3470000D+01
0.2900000D+01 0.2470000D+01 0.2730000D-04 0.9590000D-03
0.3120000D-01
RB 37.000
0.7049000D+01 0.6429000D+01 0.8478000D+04 0.2929000D+03
0.6087000D-02 0.1886000D-01 0.2855000D+04 -0.1392000D+02
0.5266000D+01 -0.7140000D+00 0.4173000D-01 -0.8943000D-03
0.1100000D+00 0.1806000D+01 0.1866000D+01 0.1520100D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
SR 38.000
0.6876000D+01 0.7159000D+01 0.8693000D+04 0.3303000D+03
0.6003000D-02 0.1937000D-01 0.2815000D+04 -0.1414000D+02
0.5331000D+01 -0.7205000D+00 0.4196000D-01 -0.8962000D-03
0.1330000D+00 0.1940000D+01 0.2007000D+01 0.1610500D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
Y 39.000
0.6777000D+01 0.7234000D+01 0.8907000D+04 0.3678000D+03
0.5889000D-02 0.1988000D-01 0.2762000D+04 -0.1436000D+02
0.5397000D+01 -0.7269000D+00 0.4219000D-01 -0.8980000D-03
0.1570000D+00 0.2079000D+01 0.2145000D+01 0.1703700D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
ZR 40.000
0.6605000D+01 0.7603000D+01 0.9120000D+04 0.4052000D+03
0.5765000D-02 0.2039000D-01 0.2704000D+04 -0.1459000D+02
0.5463000D+01 -0.7333000D+00 0.4242000D-01 -0.8998000D-03
0.1800000D+00 0.2223000D+01 0.2307000D+01 0.1799800D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
NB 41.000
doiba Manual 63
A PIXAN PACKAGE
0.6485000D+01 0.7791000D+01 0.9333000D+04 0.4427000D+03
0.5587000D-02 0.2090000D-01 0.2621000D+04 -0.1622000D+02
0.6094000D+01 -0.8225000D+00 0.4791000D-01 -0.1024000D-02
0.2050000D+00 0.2371000D+01 0.2465000D+01 0.1898600D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
MO 42.000
0.6280000D+01 0.7248000D+01 0.9545000D+04 0.4802000D+03
0.5367000D-02 0.2141000D-01 0.2517000D+04 -0.1785000D+02
0.6725000D+01 -0.9116000D+00 0.5339000D-01 -0.1148000D-02
0.2270000D+00 0.2520000D+01 0.2625000D+01 0.2000200D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
TC 43.000
0.6086000D+01 0.7671000D+01 0.9756000D+04 0.5176000D+03
0.5315000D-02 0.2192000D-01 0.2493000D+04 -0.1796000D+02
0.6752000D+01 -0.9135000D+00 0.5341000D-01 -0.1147000D-02
0.2530000D+00 0.2677000D+01 0.2795000D+01 0.2105400D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
RU 44.000
0.5961000D+01 0.6887000D+01 0.9966000D+04 0.5551000D+03
0.5151000D-02 0.2243000D-01 0.2416000D+04 -0.1807000D+02
0.6779000D+01 -0.9154000D+00 0.5342000D-01 -0.1145000D-02
0.2790000D+00 0.2837000D+01 0.2966000D+01 0.2211800D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
RH 45.000
0.5855000D+01 0.6677000D+01 0.1018000D+05 0.5925000D+03
0.4919000D-02 0.2294000D-01 0.2307000D+04 -0.1818000D+02
0.6806000D+01 -0.9173000D+00 0.5343000D-01 -0.1143000D-02
0.3070000D+00 0.3003000D+01 0.3146000D+01 0.2322400D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
PD 46.000
0.5663000D+01 0.5900000D+01 0.1038000D+05 0.6300000D+03
0.4758000D-02 0.2345000D-01 0.2231000D+04 -0.1828000D+02
0.6833000D+01 -0.9192000D+00 0.5345000D-01 -0.1142000D-02
0.3350000D+00 0.3173000D+01 0.3330000D+01 0.2435000D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
AG 47.000
0.5585000D+01 0.6354000D+01 0.7160000D+04 0.3376000D+03
0.1394000D-01 0.2396000D-01 0.2193000D+04 -0.1839000D+02
0.6860000D+01 -0.9211000D+00 0.5346000D-01 -0.1140000D-02
0.3670000D+00 0.3351000D+01 0.3524000D+01 0.2551400D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
CD 48.000
0.5360000D+01 0.6554000D+01 0.1080000D+05 0.3555000D+03
0.4626000D-02 0.2447000D-01 0.2170000D+04 -0.1862000D+02
0.6915000D+01 -0.9243000D+00 0.5340000D-01 -0.1134000D-02
0.4040000D+00 0.3537000D+01 0.3727000D+01 0.2671100D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
IN 49.000
0.5247000D+01 0.7024000D+01 0.1101000D+05 0.3709000D+03
0.4540000D-02 0.2498000D-01 0.2129000D+04 -0.1885000D+02
64
A.3 PIXAN data files
0.6969000D+01 -0.9275000D+00 0.5335000D-01 -0.1127000D-02
0.4430000D+00 0.3730000D+01 0.3938000D+01 0.2794000D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
SN 50.000
0.5076000D+01 0.7227000D+01 0.1121000D+05 0.3864000D+03
0.4474000D-02 0.2549000D-01 0.2099000D+04 -0.1907000D+02
0.7024000D+01 -0.9308000D+00 0.5329000D-01 -0.1121000D-02
0.4850000D+00 0.3929000D+01 0.4156000D+01 0.2920000D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
SB 51.000
0.4949000D+01 0.8480000D+01 0.8608000D+04 0.3480000D+03
0.9074000D-02 0.2600000D-01 0.2069000D+04 -0.1957000D+02
0.7225000D+01 -0.9603000D+00 0.5518000D-01 -0.1165000D-02
0.5000000D+00 0.4132000D+01 0.4381000D+01 0.3049100D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
TE 52.000
0.4722000D+01 0.7871000D+01 0.1162000D+05 0.3924000D+03
0.4402000D-02 0.2651000D-01 0.2065000D+04 -0.2007000D+02
0.7426000D+01 -0.9899000D+00 0.5707000D-01 -0.1209000D-02
0.6000000D+00 0.3605000D+01 0.4612000D+01 0.3181300D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
I 53.000
0.4748000D+01 0.8716000D+01 0.1183000D+05 0.3948000D+03
0.4376000D-02 0.2702000D-01 0.2052000D+04 -0.2056000D+02
0.7627000D+01 -0.1019000D+01 0.5896000D-01 -0.1254000D-02
0.6190000D+00 0.4557000D+01 0.4852000D+01 0.3316900D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
XE 54.000
0.4589000D+01 0.9289000D+01 0.1203000D+05 0.3973000D+03
0.4384000D-02 0.2753000D-01 0.2056000D+04 -0.2106000D+02
0.7828000D+01 -0.1049000D+01 0.6085000D-01 -0.1298000D-02
0.7000000D+00 0.4781000D+01 0.5100000D+01 0.3458200D+02
0.2440000D+01 0.2620000D+01 0.2700000D+01 0.3470000D+01
0.2820000D+01 0.2880000D+01 0.2730000D-04 0.8030000D-03
0.1030000D-02
CS 55.000
0.4533000D+01 0.8218000D+01 0.1223000D+05 0.3997000D+03
0.4447000D-02 0.2804000D-01 0.2086000D+04 -0.2040000D+02
0.7540000D+01 -0.1004000D+01 0.5782000D-01 -0.1224000D-02
0.7260000D+00 0.5011000D+01 0.5358000D+01 0.3595900D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
BA 56.000
0.4387000D+01 0.8911000D+01 0.1243000D+05 0.4021000D+03
0.4511000D-02 0.2855000D-01 0.2116000D+04 -0.1974000D+02
0.7252000D+01 -0.9588000D+00 0.5479000D-01 -0.1151000D-02
0.7810000D+00 0.5247000D+01 0.5624000D+01 0.3744100D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
LA 57.000
0.4337000D+01 0.9071000D+01 0.1263000D+05 0.4045000D+03
0.4540000D-02 0.2906000D-01 0.2129000D+04 -0.1908000D+02
0.6964000D+01 -0.9136000D+00 0.5176000D-01 -0.1077000D-02
0.8510000D+00 0.5483000D+01 0.5891000D+01 0.3892500D+02
doiba Manual 65
A PIXAN PACKAGE
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
CE 58.000
0.4300000D+01 0.8444000D+01 0.1283000D+05 0.4069000D+03
0.4420000D-02 0.2957000D-01 0.2073000D+04 -0.1843000D+02
0.6677000D+01 -0.8684000D+00 0.4872000D-01 -0.1003000D-02
0.8830000D+00 0.5724000D+01 0.6165000D+01 0.4044900D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
PR 59.000
0.4276000D+01 0.8219000D+01 0.1303000D+05 0.4093000D+03
0.4298000D-02 0.3008000D-01 0.2016000D+04 -0.1777000D+02
0.6389000D+01 -0.8233000D+00 0.4569000D-01 -0.9292000D-03
0.9510000D+00 0.5968000D+01 0.6443000D+01 0.4199800D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
ND 60.000
0.4177000D+01 0.8000000D+01 0.1323000D+05 0.4118000D+03
0.4182000D-02 0.3059000D-01 0.1962000D+04 -0.1711000D+02
0.6101000D+01 -0.7781000D+00 0.4266000D-01 -0.8553000D-03
0.9780000D+00 0.6208000D+01 0.6722000D+01 0.4357100D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
PM 61.000
0.4099000D+01 0.7786000D+01 0.1343000D+05 0.4142000D+03
0.4058000D-02 0.3110000D-01 0.1903000D+04 -0.1645000D+02
0.5813000D+01 -0.7330000D+00 0.3963000D-01 -0.7815000D-03
0.1052000D+01 0.6466000D+01 0.7018000D+01 0.4520700D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
SM 62.000
0.4007000D+01 0.7580000D+01 0.1362000D+05 0.4166000D+03
0.3976000D-02 0.3161000D-01 0.1865000D+04 -0.1579000D+02
0.5526000D+01 -0.6878000D+00 0.3660000D-01 -0.7077000D-03
0.1108000D+01 0.6717000D+01 0.7312000D+01 0.4683500D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
EU 63.000
0.3965000D+01 0.7380000D+01 0.1382000D+05 0.4190000D+03
0.3877000D-02 0.3212000D-01 0.1819000D+04 -0.1513000D+02
0.5238000D+01 -0.6426000D+00 0.3357000D-01 -0.6339000D-03
0.1611000D+01 0.6983000D+01 0.7624000D+01 0.4851500D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
GD 64.000
0.3831000D+01 0.7592000D+01 0.1402000D+05 0.4214000D+03
0.3863000D-02 0.3263000D-01 0.1812000D+04 -0.1447000D+02
0.4950000D+01 -0.5975000D+00 0.3053000D-01 -0.5601000D-03
0.1221000D+01 0.7243000D+01 0.7931000D+01 0.5024000D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
TB 65.000
0.3791000D+01 0.6996000D+01 0.1421000D+05 0.4239000D+03
0.3725000D-02 0.3314000D-01 0.1747000D+04 -0.1456000D+02
0.4984000D+01 -0.6022000D+00 0.3082000D-01 -0.5668000D-03
0.1280000D+01 0.7515000D+01 0.8252000D+01 0.5199600D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
66
A.3 PIXAN data files
0.1240000D-02
DY 66.000
0.3708000D+01 0.6210000D+01 0.1440000D+05 0.4263000D+03
0.3632000D-02 0.3365000D-01 0.1703000D+04 -0.1465000D+02
0.5018000D+01 -0.6069000D+00 0.3111000D-01 -0.5734000D-03
0.1295000D+01 0.7850000D+01 0.8621000D+01 0.5378900D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
HO 67.000
0.3653000D+01 0.5874000D+01 0.1460000D+05 0.4287000D+03
0.3498000D-02 0.3416000D-01 0.1640000D+04 -0.1474000D+02
0.5051000D+01 -0.6117000D+00 0.3141000D-01 -0.5801000D-03
0.1390000D+01 0.8071000D+01 0.8919000D+01 0.5561500D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
ER 68.000
0.3602000D+01 0.5706000D+01 0.1479000D+05 0.4330000D+03
0.3405000D-02 0.3467000D-01 0.1597000D+04 -0.1483000D+02
0.5085000D+01 -0.6164000D+00 0.3170000D-01 -0.5867000D-03
0.1450000D+01 0.8364000D+01 0.9263000D+01 0.5748300D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
TM 69.000
0.3567000D+01 0.5542000D+01 0.1498000D+05 0.4335000D+03
0.3342000D-02 0.3518000D-01 0.1567000D+04 -0.1491000D+02
0.5119000D+01 -0.6211000D+00 0.3199000D-01 -0.5933000D-03
0.1515000D+01 0.8648000D+01 0.9618000D+01 0.5939000D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
YB 70.000
0.3482000D+01 0.5386000D+01 0.1517000D+05 0.4359000D+03
0.3292000D-02 0.3569000D-01 0.1544000D+04 -0.1500000D+02
0.5153000D+01 -0.6258000D+00 0.3228000D-01 -0.6000000D-03
0.1578000D+01 0.8943000D+01 0.9978000D+01 0.6133200D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
LU 71.000
0.3443000D+01 0.5505000D+01 0.1536000D+05 0.4384000D+03
0.3243000D-02 0.3620000D-01 0.1521000D+04 -0.1509000D+02
0.5186000D+01 -0.6305000D+00 0.3257000D-01 -0.6066000D-03
0.1639000D+01 0.9241000D+01 0.1034500D+02 0.6330400D+02
0.2500000D+01 0.2620000D+01 0.2700000D+01 0.2980000D+01
0.2820000D+01 0.2830000D+01 0.1580000D-03 0.8030000D-03
0.1240000D-02
HF 72.000
0.3376000D+01 0.5657000D+01 0.1555000D+05 0.4408000D+03
0.3195000D-02 0.3671000D-01 0.1499000D+04 -0.1518000D+02
0.5220000D+01 -0.6353000D+00 0.3286000D-01 -0.6133000D-03
0.1718000D+01 0.9561000D+01 0.1073900D+02 0.6535100D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
TA 73.000
0.3330000D+01 0.5329000D+01 0.1574000D+05 0.4432000D+03
0.3186000D-02 0.3722000D-01 0.1494000D+04 -0.1527000D+02
0.5254000D+01 -0.6400000D+00 0.3315000D-01 -0.6199000D-03
0.1793000D+01 0.9881000D+01 0.1113900D+02 0.6741400D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
W 74.000
doiba Manual 67
A PIXAN PACKAGE
0.3277000D+01 0.5144000D+01 0.1593000D+05 0.4424000D+03
0.3144000D-02 0.3773000D-01 0.1475000D+04 -0.1567000D+02
0.5392000D+01 -0.6577000D+00 0.3418000D-01 -0.6426000D-03
0.1809000D+01 0.1020400D+02 0.1154200D+02 0.6952400D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
RE 75.000
0.3236000D+01 0.5851000D+01 0.1612000D+05 0.4416000D+03
0.3122000D-02 0.3824000D-01 0.1464000D+04 -0.1607000D+02
0.5529000D+01 -0.6755000D+00 0.3521000D-01 -0.6654000D-03
0.1948000D+01 0.1053100D+02 0.1195500D+02 0.7166100D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
OS 76.000
0.3168000D+01 0.5704000D+01 0.1630000D+05 0.4409000D+03
0.3082000D-02 0.3875000D-01 0.1446000D+04 -0.1647000D+02
0.5667000D+01 -0.6932000D+00 0.3624000D-01 -0.6881000D-03
0.2013000D+01 0.1086900D+02 0.1238300D+02 0.7386000D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
IR 77.000
0.3135000D+01 0.5563000D+01 0.1649000D+05 0.4401000D+03
0.2965000D-02 0.3926000D-01 0.1390000D+04 -0.1688000D+02
0.5804000D+01 -0.7110000D+00 0.3727000D-01 -0.7109000D-03
0.2116000D+01 0.1121500D+02 0.1282400D+02 0.7611200D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
PT 78.000
0.3088000D+01 0.5034000D+01 0.1667000D+05 0.4393000D+03
0.2871000D-02 0.3977000D-01 0.1347000D+04 -0.1728000D+02
0.5942000D+01 -0.7287000D+00 0.3830000D-01 -0.7336000D-03
0.2202000D+01 0.1156400D+02 0.1327300D+02 0.7839500D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
AU 79.000
0.3059000D+01 0.5460000D+01 0.1832000D+05 0.4385000D+03
0.2542000D-02 0.4028000D-01 0.1354000D+04 -0.1702000D+02
0.5846000D+01 -0.7149000D+00 0.3740000D-01 -0.7114000D-03
0.2206000D+01 0.1191800D+02 0.1373300D+02 0.8072300D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
HG 80.000
0.3004000D+01 0.4843000D+01 0.1704000D+05 0.4878000D+03
0.2882000D-02 0.4079000D-01 0.1352000D+04 -0.1784000D+02
0.6183000D+01 -0.7659000D+00 0.4076000D-01 -0.7925000D-03
0.2385000D+01 0.1228400D+02 0.1420900D+02 0.6310300D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
TL 81.000
0.2948000D+01 0.5311000D+01 0.1722000D+05 0.5370000D+03
0.2913000D-02 0.4130000D-01 0.1366000D+04 -0.1866000D+02
0.6520000D+01 -0.8169000D+00 0.4411000D-01 -0.8737000D-03
0.2485000D+01 0.1265700D+02 0.1469800D+02 0.8552800D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
PB 82.000
0.2908000D+01 0.5982000D+01 0.1740000D+05 0.5863000D+03
0.2871000D-02 0.4181000D-01 0.1347000D+04 -0.1948000D+02
68
A.3 PIXAN data files
0.6857000D+01 -0.8678000D+00 0.4747000D-01 -0.9548000D-03
0.2484000D+01 0.1303500D+02 0.1519800D+02 0.8800600D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
BI 83.000
0.2883000D+01 0.6700000D+01 0.1780000D+05 0.6770000D+03
0.2660000D-02 0.4232000D-01 0.1336000D+04 -0.1955000D+02
0.6871000D+01 -0.8686000D+00 0.4748000D-01 -0.9544000D-03
0.2580000D+01 0.1348100D+02 0.1570800D+02 0.9052700D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
PO 84.000
0.2869000D+01 0.6928000D+01 0.1777000D+05 0.5863000D+03
0.2812000D-02 0.4283000D-01 0.1319000D+04 -0.1962000D+02
0.6884000D+01 -0.8694000D+00 0.4748000D-01 -0.9540000D-03
0.2798000D+01 0.1381700D+02 0.1624400D+02 0.9311200D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
AT 85.000
0.2869000D+01 0.6979000D+01 0.1795000D+05 0.5863000D+03
0.2776000D-02 0.4334000D-01 0.1302000D+04 -0.1969000D+02
0.6898000D+01 -0.8702000D+00 0.4749000D-01 -0.9536000D-03
0.2910000D+01 0.1421500D+02 0.1678400D+02 0.9574000D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
RN 86.000
0.2714000D+01 0.6954000D+01 0.1812000D+05 0.5863000D+03
0.2748000D-02 0.4385000D-01 0.1289000D+04 -0.1976000D+02
0.6912000D+01 -0.8710000D+00 0.4749000D-01 -0.9532000D-03
0.3020000D+01 0.1461800D+02 0.1733700D+02 0.9841800D+02
0.2550000D+01 0.2620000D+01 0.2500000D+01 0.3090000D+01
0.2820000D+01 0.3380000D+01 0.9390000D-04 0.8030000D-03
0.1030000D-03
FR 87.000
0.2702000D+01 0.7820000D+01 0.1830000D+05 0.5863000D+03
0.2737000D-02 0.4436000D-01 0.1284000D+04 -0.1983000D+02
0.6926000D+01 -0.8718000D+00 0.4750000D-01 -0.9528000D-03
0.3140000D+01 0.1502800D+02 0.1790400D+02 0.1011470D+03
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
RA 88.000
0.2666000D+01 0.8448000D+01 0.1848000D+05 0.5863000D+03
0.2727000D-02 0.4487000D-01 0.1279000D+04 -0.1990000D+02
0.6940000D+01 -0.8726000D+00 0.4751000D-01 -0.9524000D-03
0.3250000D+01 0.1544200D+02 0.1907800D+02 0.1039270D+03
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
AC 89.000
0.2654000D+01 0.8609000D+01 0.1866000D+05 0.5863000D+03
0.2697000D-02 0.4538000D-01 0.1265000D+04 -0.1997000D+02
0.6953000D+01 -0.8733000D+00 0.4751000D-01 -0.9520000D-03
0.3370000D+01 0.1586500D+02 0.1907800D+02 0.1067590D+03
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
TH 90.000
0.2597000D+01 0.8679000D+01 0.1883000D+05 0.5863000D+03
0.2641000D-02 0.4589000D-01 0.1239000D+04 -0.2004000D+02
0.6967000D+01 -0.8741000D+00 0.4752000D-01 -0.9516000D-03
0.3332000D+01 0.1630000D+02 0.1969200D+02 0.1096490D+03
doiba Manual 69
A PIXAN PACKAGE
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
PA 91.000
0.2608000D+01 0.8336000D+01 0.1901000D+05 0.5863000D+03
0.2603000D-02 0.4640000D-01 0.1221000D+04 -0.2011000D+02
0.6981000D+01 -0.8749000D+00 0.4752000D-01 -0.9512000D-03
0.3610000D+01 0.1673100D+02 0.2031100D+02 0.1125810D+03
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
U 92.000
0.2531000D+01 0.8204000D+01 0.1918000D+05 0.5863000D+03
0.2573000D-02 0.4691000D-01 0.1207000D+04 -0.2018000D+02
0.6995000D+01 -0.8757000D+00 0.4753000D-01 -0.9508000D-03
0.3552000D+01 0.1716700D+02 0.2094700D+02 0.1156030D+03
0.2630000D+01 0.2620000D+01 0.2500000D+01 0.4260000D+01
0.2820000D+01 0.2380000D+01 0.5760000D-06 0.8030000D-03
0.1030000D-03
Listing of dset4 data file
B 0.19200 5.00000 1.00000 0.18500 10.81000 0.00170
C 0.28300 6.00000 1.00000 0.27700 12.00000 0.00280
N 0.39900 7.00000 1.00000 0.39200 14.00000 0.00520
O 0.53100 8.00000 1.00000 0.52500 16.00000 0.00830
NA 1.07200 11.00000 1.00000 1.04100 23.00000 0.02300
MG 1.30500 12.00000 0.98717 1.25300 24.31200 0.03000
AL 1.55900 13.00000 0.98039 1.48600 26.98000 0.03900
SI 1.83900 14.00000 0.97371 1.74000 28.06500 0.05000
P 2.14200 15.00000 0.95877 2.01300 30.97000 0.06300
S 2.47200 16.00000 0.94429 2.30700 32.06400 0.07800
CL 2.82200 17.00000 0.92421 2.62200 35.45000 0.09700
AR 3.20200 18.00000 0.90498 2.95700 39.98000 0.11800
K 3.60700 19.00000 0.89526 3.31300 39.10000 0.14000
CA 4.03800 20.00000 0.88652 3.69100 40.08000 0.16300
SC 4.49600 21.00000 0.88417 4.09000 44.95600 0.18800
TI 4.96500 22.00000 0.88183 4.51000 47.90000 0.21400
V 5.46500 23.00000 0.88106 4.95000 50.94000 0.24300
CR 5.98900 24.00000 0.88106 5.41400 52.00000 0.27500
MN 6.54000 25.00000 0.88106 5.89600 54.94000 0.30800
FE 7.11200 26.00000 0.88106 6.40300 55.84000 0.34000
CO 7.70900 27.00000 0.88106 6.92900 58.93000 0.37300
NI 8.33300 28.00000 0.88106 7.47700 58.71000 0.40600
CU 8.97900 29.00000 0.87951 8.04600 63.54000 0.44000
ZN 9.65900 30.00000 0.87873 8.63700 65.37000 0.47400
GA 10.36800 31.00000 0.87489 9.25000 69.72000 0.50700
GE 11.10400 32.00000 0.87184 9.88500 72.59000 0.53500
AS 11.86800 33.00000 0.86806 10.54200 74.92000 0.56200
SE 12.65800 34.00000 0.86430 11.22000 78.96000 0.58900
BR 13.47400 35.00000 0.85543 11.92200 80.00000 0.61800
RB 15.20100 37.00000 0.84962 13.39300 85.47000 0.66700
SR 16.10500 38.00000 0.84746 14.10000 87.62000 0.69000
Y 17.03700 39.00000 0.84388 14.96000 88.91000 0.71000
ZR 17.99800 40.00000 0.84034 15.77200 91.22000 0.73000
NB 18.98600 41.00000 0.83752 16.61200 92.91000 0.74700
MO 20.00200 42.00000 0.83542 17.47600 95.94000 0.76500
TC 21.05400 43.00000 0.83260 18.36400 97.00000 0.77950
RU 22.11800 44.00000 0.83056 19.27600 101.07000 0.79400
RH 23.22400 45.00000 0.82850 20.21300 102.90000 0.80800
PD 24.35000 46.00000 0.82645 21.12100 106.40000 0.82000
AG 25.51400 47.00000 0.82508 22.15900 107.90000 0.83100
CD 26.71100 48.00000 0.82440 23.17000 112.40000 0.84300
IN 27.94000 49.00000 0.82237 24.20600 114.82000 0.85300
SN 29.20000 50.00000 0.81967 25.26700 119.00000 0.86200
SB 30.49100 51.00000 0.78490 26.35500 121.75000 0.87000
70
A.3 PIXAN data files
TE 31.81300 52.00000 0.81633 27.37700 127.60000 0.87700
I 33.16900 53.00000 0.81367 28.60700 126.90500 0.88400
CS 35.95900 55.00000 0.81037 30.85100 132.91000 0.89600
BA 37.44100 56.00000 0.80800 32.18800 137.34000 0.90200
LA 38.92500 57.00000 0.80645 33.29900 138.91000 0.90700
CE 40.44900 58.00000 0.80515 34.56600 140.12000 0.91200
PR 41.99800 59.00000 0.80360 36.02000 140.90800 0.91600
ND 43.57100 60.00000 0.80240 37.35500 144.24100 0.92100
SM 46.83500 62.00000 0.80000 39.91100 150.40000 0.92900
ZRL 2.32500 40.00000 0.64558 2.04200 91.22000 0.03095
NBL 2.47625 41.00000 0.64226 2.16600 92.91000 0.03354
MOL 2.63275 42.00000 0.63980 2.29300 95.94000 0.03633
TCL 2.80075 43.00000 0.63012 2.42400 97.00000 0.03931
RUL 2.96900 44.00000 0.61881 2.55800 101.07000 0.04249
RHL 3.14275 45.00000 0.61087 2.69600 102.91000 0.04589
PDL 3.32325 46.00000 0.60350 2.83800 106.40000 0.04952
AGL 3.50800 47.00000 0.59312 2.98400 107.87000 0.05338
CDL 3.70500 48.00000 0.58309 3.13300 112.40000 0.05748
INL 3.90875 49.00000 0.54945 3.28600 114.82000 0.06184
SNL 4.11975 50.00000 0.51975 3.44300 118.69000 0.06646
SBL 4.33575 51.00000 0.51975 3.60400 121.75000 0.07135
TEL 4.55825 52.00000 0.51975 3.76900 127.60000 0.07653
IL 4.78850 53.00000 0.52110 3.93700 126.90000 0.08199
XEL 5.02850 54.00000 0.52247 4.10900 131.30000 0.08775
CSL 5.27500 55.00000 0.52138 4.28600 132.91000 0.09381
BAL 5.52825 56.00000 0.52056 4.46500 137.34000 0.10018
LAL 5.78100 57.00000 0.52356 4.65000 138.91000 0.10687
CEL 6.04050 58.00000 0.52604 4.83900 140.12000 0.11388
PRL 6.30625 59.00000 0.52938 5.03300 140.91000 0.12121
NDL 6.56600 60.00000 0.53248 5.22900 144.24000 0.12886
PML 6.84950 61.00000 0.53533 5.43200 145.00000 0.13684
SML 7.12075 62.00000 0.53792 5.63500 150.40000 0.14516
EUL 7.41475 63.00000 0.54113 5.84500 151.96000 0.15379
GDL 7.69825 64.00000 0.54407 6.05600 157.25000 0.16276
TBL 7.99750 65.00000 0.54705 6.27200 158.93000 0.17204
DYL 8.35100 66.00000 0.55006 6.49400 162.50000 0.18164
HOL 8.61400 67.00000 0.55402 6.71900 164.93000 0.19155
ERL 8.94175 68.00000 0.55772 6.94700 167.26000 0.20176
TML 9.25750 69.00000 0.56117 7.17900 168.93000 0.21227
YBL 9.61250 70.00000 0.56465 7.41400 173.04000 0.22306
LUL 9.92350 71.00000 0.56338 7.65400 174.97000 0.23412
HFL 10.28125 72.00000 0.56211 7.89800 178.49000 0.24545
TAL 10.64525 73.00000 0.56370 8.14500 180.95000 0.25701
WL 11.01200 74.00000 0.56433 8.39600 183.85000 0.26881
REL 11.38475 75.00000 0.57013 8.65100 186.21000 0.28082
OSL 11.77150 76.00000 0.57604 8.91000 190.20000 0.29302
IRL 12.16950 77.00000 0.58072 9.17400 192.22000 0.30541
PTL 12.57325 78.00000 0.58514 9.44100 195.09000 0.31795
AUL 12.98050 79.00000 0.58824 9.71200 196.97000 0.33063
HGL 13.40575 80.00000 0.59067 9.98700 200.59000 0.34343
TLL 13.83900 81.00000 0.59242 10.26700 204.37000 0.35633
PBL 14.28200 82.00000 0.59453 10.55000 207.20000 0.36931
BIL 14.73225 83.00000 0.59559 10.83700 208.98000 0.38235
POL 15.20325 84.00000 0.59666 11.12900 209.00000 0.39542
ATL 15.67600 85.00000 0.59737 11.42500 210.00000 0.40851
RNL 16.15775 86.00000 0.59809 11.72500 222.00000 0.42160
FRL 16.64950 87.00000 0.60680 12.02900 223.00000 0.43467
RAL 17.29875 88.00000 0.61576 12.33800 226.03000 0.44769
ACL 17.66250 89.00000 0.60976 12.65000 227.00000 0.46066
THL 18.19050 90.00000 0.60386 12.96700 232.04000 0.47354
PAL 18.71875 91.00000 0.60976 13.28800 231.04000 0.48633
UL 19.25925 92.00000 0.61538 13.61200 238.03000 0.49901
Listing of dset5 data file
-1ENER
doiba Manual 71
A PIXAN PACKAGE
89
0.6000000D+01 0.5900000D+01 0.5800000D+01 0.5700000D+01
0.5600000D+01 0.5500000D+01 0.5400000D+01 0.5300000D+01
0.5200000D+01 0.5100000D+01 0.5000000D+01 0.4900000D+01
0.4800000D+01 0.4700000D+01 0.4600000D+01 0.4500000D+01
0.4400000D+01 0.4300000D+01 0.4200000D+01 0.4100000D+01
0.4000000D+01 0.3900000D+01 0.3800000D+01 0.3700000D+01
0.3600000D+01 0.3500000D+01 0.3400000D+01 0.3300000D+01
0.3200000D+01 0.3100000D+01 0.3000000D+01 0.2950000D+01
0.2900000D+01 0.2850000D+01 0.2800000D+01 0.2750000D+01
0.2700000D+01 0.2650000D+01 0.2600000D+01 0.2550000D+01
0.2500000D+01 0.2450000D+01 0.2400000D+01 0.2350000D+01
0.2300000D+01 0.2250000D+01 0.2200000D+01 0.2150000D+01
0.2100000D+01 0.2050000D+01 0.2000000D+01 0.1950000D+01
0.1900000D+01 0.1850000D+01 0.1800000D+01 0.1750000D+01
0.1700000D+01 0.1650000D+01 0.1600000D+01 0.1550000D+01
0.1500000D+01 0.1450000D+01 0.1400000D+01 0.1350000D+01
0.1300000D+01 0.1250000D+01 0.1200000D+01 0.1150000D+01
0.1100000D+01 0.1050000D+01 0.1000000D+01 0.9500000D+00
0.9000000D+00 0.8500000D+00 0.8000000D+00 0.7500000D+00
0.7000000D+00 0.6500000D+00 0.6000000D+00 0.5500000D+00
0.5000000D+00 0.4500000D+00 0.4000000D+00 0.3500000D+00
0.3000000D+00 0.2500000D+00 0.2000000D+00 0.1500000D+00
0.1000000D+00
6C
89
0.3295011D+06 0.3335799D+06 0.3377712D+06 0.3420797D+06
0.3465105D+06 0.3510689D+06 0.3557607D+06 0.3605919D+06
0.3655690D+06 0.3706987D+06 0.3759883D+06 0.3814456D+06
0.3870787D+06 0.3928963D+06 0.3989079D+06 0.4051234D+06
0.4115533D+06 0.4182092D+06 0.4251031D+06 0.4322481D+06
0.4396581D+06 0.4473483D+06 0.4553346D+06 0.4636345D+06
0.4722664D+06 0.4812453D+06 0.4906036D+06 0.5003587D+06
0.5105359D+06 0.5211619D+06 0.5322660D+06 0.5380070D+06
0.5438795D+06 0.5498876D+06 0.5560360D+06 0.5623291D+06
0.5687718D+06 0.5753690D+06 0.5821258D+06 0.5890474D+06
0.5961394D+06 0.6034073D+06 0.6108569D+06 0.6184941D+06
0.6263250D+06 0.6343557D+06 0.6425925D+06 0.6510418D+06
0.6597100D+06 0.6686036D+06 0.6777287D+06 0.6870917D+06
0.6966986D+06 0.7065551D+06 0.7166663D+06 0.7270369D+06
0.7376707D+06 0.7485703D+06 0.7597370D+06 0.7711703D+06
0.7828673D+06 0.7948223D+06 0.8070258D+06 0.8194637D+06
0.8321160D+06 0.8449555D+06 0.8579453D+06 0.8710369D+06
0.8841671D+06 0.8972531D+06 0.9101885D+06 0.9228354D+06
0.9350160D+06 0.9465007D+06 0.9569921D+06 0.9661042D+06
0.9733330D+06 0.9780169D+06 0.9792823D+06 0.9759650D+06
0.9665019D+06 0.9487733D+06 0.9198812D+06 0.8758366D+06
0.8111560D+06 0.7184230D+06 0.5885781D+06 0.4136892D+06
0.2023802D+06
7N
89
0.2094526D+06 0.2119134D+06 0.2144375D+06 0.2170274D+06
0.2196857D+06 0.2224152D+06 0.2252188D+06 0.2280994D+06
0.2310602D+06 0.2341046D+06 0.2372362D+06 0.2404564D+06
0.2437737D+06 0.2471899D+06 0.2507094D+06 0.2543367D+06
0.2580767D+06 0.2619345D+06 0.2659154D+06 0.2700251D+06
0.2742695D+06 0.2786550D+06 0.2831881D+06 0.2878756D+06
0.2927249D+06 0.2977434D+06 0.3029390D+06 0.3083199D+06
0.3138944D+06 0.3196712D+06 0.3256591D+06 0.3287349D+06
0.3318668D+06 0.3350558D+06 0.3383030D+06 0.3416095D+06
0.3449762D+06 0.3484040D+06 0.3518940D+06 0.3554469D+06
0.3590634D+06 0.3627443D+06 0.3664899D+06 0.3703007D+06
0.3741768D+06 0.3781182D+06 0.3821245D+06 0.3861951D+06
0.3903291D+06 0.3945249D+06 0.3987808D+06 0.4030941D+06
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72
A.3 PIXAN data files
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0.3093762D+06 0.2556291D+06 0.1907186D+06 0.1172810D+06
0.4683699D+05
8O
89
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0.1490151D+06 0.1507315D+06 0.1524898D+06 0.1542912D+06
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9F
89
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0.1034906D+06 0.1045750D+06 0.1056820D+06 0.1068120D+06
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0.5246267D+05 0.3834834D+05 0.2442707D+05 0.1218860D+05
0.3697506D+04
10NE
89
0.7081091D+05 0.7145098D+05 0.7210164D+05 0.7276302D+05
0.7343525D+05 0.7411845D+05 0.7481270D+05 0.7551809D+05
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0.7921314D+05 0.7998550D+05 0.8076868D+05 0.8156244D+05
0.8236646D+05 0.8318034D+05 0.8400358D+05 0.8483556D+05
0.8567552D+05 0.8652258D+05 0.8737563D+05 0.8823338D+05
doiba Manual 73
A PIXAN PACKAGE
0.8909430D+05 0.8995657D+05 0.9081805D+05 0.9167622D+05
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0.1157749D+04
11NA
89
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0.2400871D+05 0.2044670D+05 0.1679008D+05 0.1312224D+05
0.9567660D+04 0.6300321D+04 0.3541097D+04 0.1522813D+04
0.3891109D+03
12MG
89
0.3761501D+05 0.3786579D+05 0.3811787D+05 0.3837110D+05
0.3862530D+05 0.3888027D+05 0.3913580D+05 0.3939164D+05
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0.1194263D+05 0.9911647D+04 0.7904359D+04 0.5974971D+04
0.4193353D+04 0.2643305D+04 0.1413570D+04 0.5746800D+03
74
A.3 PIXAN data files
0.1376639D+03
13AL
89
0.2804603D+05 0.2819626D+05 0.2834591D+05 0.2849480D+05
0.2864271D+05 0.2878942D+05 0.2893471D+05 0.2907830D+05
0.2921989D+05 0.2935919D+05 0.2949583D+05 0.2962944D+05
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0.3083308D+05 0.3085564D+05 0.3086219D+05 0.3085104D+05
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0.3058828D+05 0.3052590D+05 0.3045577D+05 0.3037750D+05
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0.5281874D+02
14SI
89
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0.9099571D+03 0.5361202D+03 0.2659176D+03 0.9928931D+02
0.2128791D+02
15P
89
0.1602377D+05 0.1606517D+05 0.1610463D+05 0.1614199D+05
0.1617707D+05 0.1620970D+05 0.1623967D+05 0.1626676D+05
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doiba Manual 75
A PIXAN PACKAGE
0.1205619D+05 0.1182196D+05 0.1157778D+05 0.1132333D+05
0.1105832D+05 0.1078243D+05 0.1049539D+05 0.1019692D+05
0.9886785D+04 0.9564751D+04 0.9230635D+04 0.8884314D+04
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0.5241391D+04 0.4789548D+04 0.4333435D+04 0.3875651D+04
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0.4437462D+03 0.2544633D+03 0.1224503D+03 0.4410294D+02
0.8964815D+01
16S
89
0.1223748D+05 0.1225157D+05 0.1226364D+05 0.1227357D+05
0.1228120D+05 0.1228638D+05 0.1228896D+05 0.1228874D+05
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0.2223719D+03 0.1244938D+03 0.5831742D+02 0.2028490D+02
0.3902725D+01
17CL
89
0.9432840D+04 0.9430191D+04 0.9425638D+04 0.9419068D+04
0.9410364D+04 0.9399401D+04 0.9386050D+04 0.9370171D+04
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0.7674585D+04 0.7596085D+04 0.7514905D+04 0.7430974D+04
0.7344216D+04 0.7254556D+04 0.7161921D+04 0.7066233D+04
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0.6539286D+04 0.6423656D+04 0.6304434D+04 0.6181551D+04
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0.5509886D+04 0.5363714D+04 0.5213498D+04 0.5059216D+04
0.4900860D+04 0.4738434D+04 0.4571970D+04 0.4401511D+04
0.4227130D+04 0.4048928D+04 0.3867035D+04 0.3681633D+04
0.3492938D+04 0.3301220D+04 0.3106805D+04 0.2910101D+04
0.2711580D+04 0.2511803D+04 0.2311431D+04 0.2111244D+04
0.1912134D+04 0.1715132D+04 0.1521409D+04 0.1332301D+04
0.1149286D+04 0.9740081D+03 0.8082358D+03 0.6538557D+03
0.5127928D+03 0.3869428D+03 0.2780339D+03 0.1874453D+03
0.1159799D+03 0.6358270D+02 0.2906245D+02 0.9785164D+01
0.1780377D+01
18AR
89
0.7285826D+04 0.7273240D+04 0.7258944D+04 0.7242849D+04
0.7224863D+04 0.7204888D+04 0.7182822D+04 0.7158557D+04
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76
A.3 PIXAN data files
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0.6582191D+04 0.6512109D+04 0.6437348D+04 0.6357668D+04
0.6272819D+04 0.6182541D+04 0.6086559D+04 0.5984591D+04
0.5876341D+04 0.5761507D+04 0.5639774D+04 0.5576220D+04
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0.4567261D+04 0.4474219D+04 0.4378803D+04 0.4280984D+04
0.4180742D+04 0.4078058D+04 0.3972921D+04 0.3865323D+04
0.3755269D+04 0.3642766D+04 0.3527832D+04 0.3410497D+04
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0.8228725D+00
19K
89
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0.5574142D+04 0.5549865D+04 0.5523812D+04 0.5495903D+04
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20CA
89
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0.2470743D+03 0.2033523D+03 0.1635954D+03 0.1280699D+03
doiba Manual 77
A PIXAN PACKAGE
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0.1852588D+02 0.9602600D+01 0.4090005D+01 0.1244716D+01
0.1865079D+00
21SC
89
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0.9092086D-01
22TI
89
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0.6177343D+01 0.3096675D+01 0.1260888D+01 0.3571620D+00
0.4597675D-01
23V
89
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0.2068598D+04 0.2046897D+04 0.2024421D+04 0.2001149D+04
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78
A.3 PIXAN data files
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0.2319243D-01
24CR
89
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0.1177661D-01
25MN
89
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0.5992684D-02
26FE
89
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0.1022620D+04 0.1007486D+04 0.9919823D+03 0.9761023D+03
doiba Manual 79
A PIXAN PACKAGE
0.9598410D+03 0.9431934D+03 0.9261551D+03 0.9087215D+03
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0.8465602D+00 0.3967571D+00 0.1464327D+00 0.3502646D-01
0.3067934D-02
27CO
89
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0.5345081D+00 0.2461245D+00 0.8841572D-01 0.2014329D-01
0.1571986D-02
28NI
89
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0.6492823D+03 0.6379076D+03 0.6263170D+03 0.6145094D+03
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80
A.3 PIXAN data files
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29CU
89
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31GA
89
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doiba Manual 81
A PIXAN PACKAGE
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32GE
89
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33AS
89
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34SE
89
82
A.3 PIXAN data files
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35BR
89
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36KR
89
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doiba Manual 83
A PIXAN PACKAGE
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37RB
89
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38SR
89
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39Y
89
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84
A.3 PIXAN data files
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40ZR
89
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0.8545128D-07
41NB
89
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0.1843275D-02 0.5949511D-03 0.1184029D-03 0.8549903D-05
0.3436730D-07
doiba Manual 85
A PIXAN PACKAGE
42MO
89
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43TC
89
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0.4979626D-08
44RU
89
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86
A.3 PIXAN data files
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0.1812340D-08
45RH
89
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0.6222573D-09
46PD
89
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0.2057894D-09
47AG
89
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doiba Manual 87
A PIXAN PACKAGE
0.6179530D+01 0.5804795D+01 0.5440325D+01 0.5086395D+01
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0.6393095D-10
48CD
89
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0.1879340D-10
49IN
89
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88
A.3 PIXAN data files
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50SN
89
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52TE
89
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doiba Manual 89
A PIXAN PACKAGE
0.3629802D+00 0.3359560D+00 0.3101862D+00 0.2856554D+00
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53I
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55CS
89
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90
A.3 PIXAN data files
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57LA
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doiba Manual 91
A PIXAN PACKAGE
1.7900000D-03 1.2980000D-03 8.0680000D-04 5.4420000D-04
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58CE
89
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59PR
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60ND
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92
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42MOL
89
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44RUL
89
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doiba Manual 93
A PIXAN PACKAGE
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45RHL
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46PDL
89
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47AGL
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49INL
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doiba Manual 95
A PIXAN PACKAGE
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0.9712474D+04 0.9482560D+04 0.9244215D+04 0.8997245D+04
0.8741563D+04 0.8477000D+04 0.8203490D+04 0.8063361D+04
0.7920974D+04 0.7776327D+04 0.7629421D+04 0.7480265D+04
0.7328867D+04 0.7175241D+04 0.7019405D+04 0.6861382D+04
0.6701201D+04 0.6538897D+04 0.6374511D+04 0.6208091D+04
0.6039693D+04 0.5869380D+04 0.5697227D+04 0.5523315D+04
0.5347738D+04 0.5170601D+04 0.4992020D+04 0.4812126D+04
0.4631061D+04 0.4448988D+04 0.4266079D+04 0.4082530D+04
0.3898549D+04 0.3714369D+04 0.3530244D+04 0.3346442D+04
0.3163265D+04 0.2981026D+04 0.2800092D+04 0.2620798D+04
0.2443548D+04 0.2268771D+04 0.2096901D+04 0.1928416D+04
0.1763795D+04 0.1603556D+04 0.1448219D+04 0.1298313D+04
0.1154393D+04 0.1016999D+04 0.8866292D+03 0.7638697D+03
0.6490828D+03 0.5427648D+03 0.4453093D+03 0.3570520D+03
0.2782743D+03 0.2091997D+03 0.1500067D+03 0.1008351D+03
0.6178295D+02 0.3285223D+02 0.1378924D+02 0.3684187D+01
0.3295893D+00
53IL
89
0.1177669D+05 0.1169283D+05 0.1160530D+05 0.1151398D+05
0.1141875D+05 0.1131947D+05 0.1121567D+05 0.1110792D+05
0.1099571D+05 0.1087890D+05 0.1075735D+05 0.1063091D+05
0.1049939D+05 0.1036270D+05 0.1022065D+05 0.1007308D+05
0.9919820D+04 0.9760686D+04 0.9595575D+04 0.9424291D+04
0.9246675D+04 0.9062567D+04 0.8871783D+04 0.8674233D+04
0.8469748D+04 0.8258170D+04 0.8039431D+04 0.7813385D+04
0.7579978D+04 0.7339148D+04 0.7090856D+04 0.6963911D+04
0.6835105D+04 0.6704445D+04 0.6571942D+04 0.6437608D+04
0.6301459D+04 0.6163519D+04 0.6023812D+04 0.5882368D+04
0.5739221D+04 0.5594413D+04 0.5447989D+04 0.5300003D+04
0.5150515D+04 0.4999591D+04 0.4847306D+04 0.4693744D+04
0.4538999D+04 0.4383173D+04 0.4226378D+04 0.4068742D+04
0.3910399D+04 0.3751499D+04 0.3592209D+04 0.3432702D+04
0.3273174D+04 0.3113832D+04 0.2954902D+04 0.2796631D+04
0.2639290D+04 0.2483133D+04 0.2328465D+04 0.2175608D+04
0.2024902D+04 0.1876692D+04 0.1731357D+04 0.1589274D+04
0.1450852D+04 0.1316501D+04 0.1186633D+04 0.1061685D+04
0.9420784D+03 0.8282036D+03 0.7205284D+03 0.6193293D+03
0.5250085D+03 0.4378857D+03 0.3582386D+03 0.2863034D+03
0.2222749D+03 0.1663085D+03 0.1185305D+03 0.7904074D+02
0.4790040D+02 0.2507311D+02 0.1027465D+02 0.2634912D+01
0.2158263D+00
54XEL
89
0.1049278D+05 0.1041105D+05 0.1032599D+05 0.1023719D+05
0.1014518D+05 0.1004952D+05 0.9950102D+04 0.9846808D+04
0.9739524D+04 0.9628102D+04 0.9512475D+04 0.9392491D+04
0.9268025D+04 0.9138950D+04 0.9005138D+04 0.8866432D+04
0.8722760D+04 0.8573965D+04 0.8419920D+04 0.8260474D+04
0.8095558D+04 0.7925027D+04 0.7748771D+04 0.7566659D+04
0.7378644D+04 0.7184602D+04 0.6984488D+04 0.6778246D+04
0.6565837D+04 0.6347249D+04 0.6122503D+04 0.6007836D+04
0.5891652D+04 0.5773964D+04 0.5654789D+04 0.5534145D+04
0.5412055D+04 0.5288544D+04 0.5163643D+04 0.5037387D+04
0.4909813D+04 0.4780968D+04 0.4650898D+04 0.4519660D+04
0.4387315D+04 0.4253930D+04 0.4119579D+04 0.3984347D+04
0.3848322D+04 0.3711604D+04 0.3574299D+04 0.3436525D+04
0.3298413D+04 0.3160096D+04 0.3021728D+04 0.2883467D+04
0.2745487D+04 0.2607979D+04 0.2471152D+04 0.2335192D+04
doiba Manual 97
A PIXAN PACKAGE
0.2200344D+04 0.2066843D+04 0.1934950D+04 0.1804928D+04
0.1677062D+04 0.1551651D+04 0.1428991D+04 0.1309408D+04
0.1193221D+04 0.1080759D+04 0.9723506D+03 0.8683417D+03
0.7690288D+03 0.6747875D+03 0.5858254D+03 0.5024674D+03
0.4249704D+03 0.3535614D+03 0.2884369D+03 0.2297628D+03
0.1776744D+03 0.1322839D+03 0.9368399D+02 0.6194707D+02
0.3710902D+02 0.1910520D+02 0.7633798D+01 0.1874946D+01
0.1399252D+00
55CSL
89
0.9353989D+04 0.9274891D+04 0.9192785D+04 0.9107583D+04
0.9019195D+04 0.8927529D+04 0.8832466D+04 0.8733959D+04
0.8631886D+04 0.8526147D+04 0.8416644D+04 0.8303274D+04
0.8185911D+04 0.8064503D+04 0.7938923D+04 0.7809069D+04
0.7674841D+04 0.7536115D+04 0.7392843D+04 0.7244908D+04
0.7092221D+04 0.6934676D+04 0.6772240D+04 0.6604807D+04
0.6432343D+04 0.6254798D+04 0.6072135D+04 0.5884339D+04
0.5691414D+04 0.5493390D+04 0.5290324D+04 0.5186926D+04
0.5082305D+04 0.4976477D+04 0.4869461D+04 0.4761280D+04
0.4651962D+04 0.4541534D+04 0.4430030D+04 0.4317487D+04
0.4203945D+04 0.4089450D+04 0.3974052D+04 0.3857807D+04
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0.1391542D+04 0.1285370D+04 0.1181789D+04 0.1081065D+04
0.9834499D+03 0.8892058D+03 0.7986055D+03 0.7118797D+03
0.6293208D+03 0.5511165D+03 0.4774973D+03 0.4086812D+03
0.3448524D+03 0.2861734D+03 0.2327835D+03 0.1847983D+03
0.1423152D+03 0.1054143D+03 0.7416389D+02 0.4861497D+02
0.2877798D+02 0.1456943D+02 0.5674357D+01 0.1333866D+01
0.9047476D-01
56BAL
89
0.8343342D+04 0.8267221D+04 0.8188389D+04 0.8106771D+04
0.8022271D+04 0.7934853D+04 0.7844418D+04 0.7750886D+04
0.7654177D+04 0.7554211D+04 0.7450883D+04 0.7344158D+04
0.7233931D+04 0.7120122D+04 0.7002650D+04 0.6881415D+04
0.6756385D+04 0.6627462D+04 0.6494576D+04 0.6357641D+04
0.6216634D+04 0.6071465D+04 0.5922116D+04 0.5768524D+04
0.5610676D+04 0.5448547D+04 0.5282137D+04 0.5111459D+04
0.4936550D+04 0.4757466D+04 0.4574294D+04 0.4481208D+04
0.4387145D+04 0.4292126D+04 0.4196173D+04 0.4099311D+04
0.4001567D+04 0.3902972D+04 0.3803562D+04 0.3703373D+04
0.3602447D+04 0.3500830D+04 0.3398570D+04 0.3295723D+04
0.3192345D+04 0.3088503D+04 0.2984263D+04 0.2879699D+04
0.2774894D+04 0.2669932D+04 0.2564905D+04 0.2459915D+04
0.2355065D+04 0.2250470D+04 0.2146265D+04 0.2042549D+04
0.1939473D+04 0.1837183D+04 0.1735826D+04 0.1635567D+04
0.1536568D+04 0.1439006D+04 0.1343068D+04 0.1248934D+04
0.1156808D+04 0.1066881D+04 0.9793641D+03 0.8944590D+03
0.8123841D+03 0.7333213D+03 0.6574855D+03 0.5851014D+03
0.5163141D+03 0.4513073D+03 0.3902578D+03 0.3333152D+03
0.2806129D+03 0.2322673D+03 0.1883763D+03 0.1490230D+03
0.1142767D+03 0.8419748D+02 0.5883539D+02 0.3822381D+02
0.2235410D+02 0.1112447D+02 0.4221065D+01 0.9486975D+00
0.5831287D-01
57LAL
89
0.7465825D+04 0.7392859D+04 0.7317470D+04 0.7239577D+04
0.7159114D+04 0.7076019D+04 0.6990227D+04 0.6901651D+04
0.6810267D+04 0.6715990D+04 0.6618754D+04 0.6518493D+04
0.6415144D+04 0.6308622D+04 0.6198908D+04 0.6085920D+04
0.5969602D+04 0.5849883D+04 0.5726746D+04 0.5600117D+04
0.5469981D+04 0.5336285D+04 0.5199015D+04 0.5058150D+04
98
A.3 PIXAN data files
0.4913683D+04 0.4765620D+04 0.4613983D+04 0.4458807D+04
0.4300150D+04 0.4138089D+04 0.3972726D+04 0.3888847D+04
0.3804194D+04 0.3718788D+04 0.3632654D+04 0.3545817D+04
0.3458306D+04 0.3370154D+04 0.3281393D+04 0.3192061D+04
0.3102201D+04 0.3011853D+04 0.2921068D+04 0.2829897D+04
0.2738395D+04 0.2646621D+04 0.2554642D+04 0.2462525D+04
0.2370344D+04 0.2278180D+04 0.2186114D+04 0.2094237D+04
0.2002657D+04 0.1911451D+04 0.1820737D+04 0.1730631D+04
0.1641247D+04 0.1552713D+04 0.1465163D+04 0.1378728D+04
0.1293554D+04 0.1209792D+04 0.1127587D+04 0.1047106D+04
0.9685001D+03 0.8919414D+03 0.8175908D+03 0.7456239D+03
0.6761857D+03 0.6094483D+03 0.5455953D+03 0.4847396D+03
0.4270299D+03 0.3726113D+03 0.3216064D+03 0.2741258D+03
0.2302674D+03 0.1901145D+03 0.1537377D+03 0.1211979D+03
0.9254626D+02 0.6782753D+02 0.4707800D+02 0.3031675D+02
0.1751974D+02 0.8572854D+01 0.3170373D+01 0.6815046D+00
0.3795031D-01
58CEL
89
0.6683395D+04 0.6613773D+04 0.6541957D+04 0.6467895D+04
0.6391533D+04 0.6312800D+04 0.6231682D+04 0.6148105D+04
0.6062018D+04 0.5973367D+04 0.5882083D+04 0.5788152D+04
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0.3747939D+04 0.3601482D+04 0.3452394D+04 0.3376905D+04
0.3300814D+04 0.3224141D+04 0.3146912D+04 0.3069153D+04
0.2990892D+04 0.2912161D+04 0.2832992D+04 0.2753423D+04
0.2673492D+04 0.2593243D+04 0.2512719D+04 0.2431971D+04
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0.2026801D+04 0.1945925D+04 0.1865281D+04 0.1784925D+04
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0.1390784D+04 0.1314176D+04 0.1238555D+04 0.1164046D+04
0.1090761D+04 0.1018830D+04 0.9483814D+03 0.8795397D+03
0.8124429D+03 0.7472212D+03 0.6840161D+03 0.6229422D+03
0.5641390D+03 0.5077569D+03 0.4538831D+03 0.4026383D+03
0.3541414D+03 0.3084934D+03 0.2657853D+03 0.2260991D+03
0.1895056D+03 0.1560651D+03 0.1258305D+03 0.9884600D+02
0.7515125D+02 0.5478029D+02 0.3775920D+02 0.2409458D+02
0.1375478D+02 0.6614603D+01 0.2382149D+01 0.4889614D+00
0.2455716D-01
59PRL
89
0.5987127D+04 0.5920904D+04 0.5852695D+04 0.5782495D+04
0.5710242D+04 0.5635893D+04 0.5559405D+04 0.5480736D+04
0.5399827D+04 0.5316671D+04 0.5231211D+04 0.5143408D+04
0.5053209D+04 0.4960610D+04 0.4865563D+04 0.4768025D+04
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0.3775838D+04 0.3652905D+04 0.3527536D+04 0.3399798D+04
0.3269772D+04 0.3137557D+04 0.3003277D+04 0.2935406D+04
0.2867075D+04 0.2798305D+04 0.2729122D+04 0.2659551D+04
0.2589620D+04 0.2519359D+04 0.2448801D+04 0.2377979D+04
0.2306932D+04 0.2235699D+04 0.2164323D+04 0.2092849D+04
0.2021323D+04 0.1949801D+04 0.1878332D+04 0.1806976D+04
0.1735804D+04 0.1664860D+04 0.1594221D+04 0.1523958D+04
0.1454148D+04 0.1384867D+04 0.1316198D+04 0.1248228D+04
0.1181042D+04 0.1114735D+04 0.1049405D+04 0.9851449D+03
0.9220623D+03 0.8602540D+03 0.7998315D+03 0.7408959D+03
0.6835599D+03 0.6279360D+03 0.5741145D+03 0.5222084D+03
0.4723420D+03 0.4245815D+03 0.3790254D+03 0.3357712D+03
0.2949018D+03 0.2564923D+03 0.2206113D+03 0.1873187D+03
0.1566666D+03 0.1287011D+03 0.1034614D+03 0.8098313D+02
0.6129754D+02 0.4443237D+02 0.3040706D+02 0.1922053D+02
0.1083274D+02 0.5115648D+01 0.1791852D+01 0.3504025D+00
doiba Manual 99
A PIXAN PACKAGE
0.1578929D-01
60NDL
89
0.5388753D+04 0.5325873D+04 0.5261228D+04 0.5194783D+04
0.5126503D+04 0.5056336D+04 0.4984280D+04 0.4910287D+04
0.4834322D+04 0.4756353D+04 0.4676338D+04 0.4594273D+04
0.4510119D+04 0.4423839D+04 0.4335431D+04 0.4244861D+04
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0.3331552D+04 0.3219376D+04 0.3105198D+04 0.2989090D+04
0.2871138D+04 0.2751448D+04 0.2630144D+04 0.2568931D+04
0.2507370D+04 0.2445482D+04 0.2383293D+04 0.2320827D+04
0.2258110D+04 0.2195171D+04 0.2132040D+04 0.2068752D+04
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0.1250675D+04 0.1189932D+04 0.1129814D+04 0.1070399D+04
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0.5806326D+03 0.5327787D+03 0.4865565D+03 0.4420701D+03
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0.2480269D+03 0.2153912D+03 0.1849484D+03 0.1567431D+03
0.1308149D+03 0.1071987D+03 0.8592476D+02 0.6702095D+02
0.5051216D+02 0.3641935D+02 0.2475470D+02 0.1550977D+02
0.8637713D+01 0.4010629D+01 0.1368671D+01 0.2555941D+00
0.1036619D-01
62SML
89
0.4346442D+04 0.4290295D+04 0.4232744D+04 0.4173766D+04
0.4113339D+04 0.4051430D+04 0.3988044D+04 0.3923148D+04
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0.4171505D+03 0.3819727D+03 0.3480816D+03 0.3155503D+03
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0.1748203D+03 0.1513468D+03 0.1295075D+03 0.1093288D+03
0.9083370D+02 0.7404317D+02 0.5897693D+02 0.4565310D+02
0.3408775D+02 0.2429251D+02 0.1626830D+02 0.9998454D+01
0.5425556D+01 0.2428046D+01 0.7828760D+00 0.1322160D+00
0.4260053D-02
64GDL
89
0.3515369D+04 0.3465650D+04 0.3414823D+04 0.3362876D+04
0.3309790D+04 0.3255567D+04 0.3200187D+04 0.3143648D+04
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0.2005379D+04 0.1928981D+04 0.1851800D+04 0.1773912D+04
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0.1457224D+04 0.1417298D+04 0.1377353D+04 0.1337410D+04
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0.1138448D+04 0.1098968D+04 0.1059652D+04 0.1020530D+04
0.9816270D+03 0.9429741D+03 0.9046028D+03 0.8665465D+03
0.8288350D+03 0.7915040D+03 0.7545902D+03 0.7181265D+03
100
A.3 PIXAN data files
0.6821514D+03 0.6467024D+03 0.6118202D+03 0.5775398D+03
0.5439047D+03 0.5109557D+03 0.4787264D+03 0.4472602D+03
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0.1721660D-02
65TBL
89
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0.1082625D-02
66DYL
89
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0.2624324D+04 0.2577517D+04 0.2529845D+04 0.2481306D+04
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0.2075146D+01 0.8567719D+00 0.2437623D+00 0.3288250D-01
0.6271840D-03
67HOL
89
0.2564372D+04 0.2523476D+04 0.2481821D+04 0.2439404D+04
0.2396222D+04 0.2352273D+04 0.2307556D+04 0.2262073D+04
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0.2023274D+04 0.1973285D+04 0.1922578D+04 0.1871169D+04
doiba Manual 101
A PIXAN PACKAGE
0.1819075D+04 0.1766318D+04 0.1712923D+04 0.1658917D+04
0.1604332D+04 0.1549204D+04 0.1493574D+04 0.1437486D+04
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0.4217234D-03
68ERL
89
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0.2553634D-03
69TML
89
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0.1936315D+04 0.1898344D+04 0.1859799D+04 0.1820684D+04
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102
A.3 PIXAN data files
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0.1106301D+01 0.4301378D+00 0.1112942D+00 0.1261872D-01
0.1596614D-03
70YBL
89
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71LUL
89
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0.7089869D+00 0.2638556D+00 0.6368039D-01 0.6349890D-02
0.5915015D-04
72HFL
89
0.1525131D+04 0.1496383D+04 0.1467258D+04 0.1437760D+04
0.1407894D+04 0.1377666D+04 0.1347081D+04 0.1316148D+04
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0.3864330D+03 0.3712136D+03 0.3561758D+03 0.3413324D+03
doiba Manual 103
A PIXAN PACKAGE
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0.5613158D+00 0.2041086D+00 0.4746814D-01 0.4419768D-02
0.3488492D-04
73TAL
89
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0.2042142D-04
74WL
89
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0.3545271D+00 0.1228434D+00 0.2644328D-01 0.2132418D-02
0.1193378D-04
76OSL
89
0.1006138D+04 0.9849185D+03 0.9635054D+03 0.9419040D+03
0.9201204D+03 0.8981619D+03 0.8760360D+03 0.8537512D+03
104
A.3 PIXAN data files
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0.2243035D+00 0.7392590D-01 0.1467759D-01 0.1017353D-02
0.3960142D-05
77IRL
89
0.9062255D+03 0.8866162D+03 0.8668464D+03 0.8469217D+03
0.8268485D+03 0.8066340D+03 0.7862856D+03 0.7658117D+03
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0.2230042D-05
78PTL
89
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0.7438311D+03 0.7252264D+03 0.7065165D+03 0.6877096D+03
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0.2462224D+02 0.2163392D+02 0.1883717D+02 0.1623409D+02
doiba Manual 105
A PIXAN PACKAGE
0.1382674D+02 0.1161677D+02 0.9606676D+01 0.7797493D+01
0.6190048D+01 0.4784251D+01 0.3578683D+01 0.2570062D+01
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0.1249729D-05
79AUL
89
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0.6984940D-06
80HGL
89
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0.8857747D-01 0.2619790D-01 0.4361244D-02 0.2169198D-03
0.3817647D-06
81TLL
89
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106
A.3 PIXAN data files
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82PBL
89
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0.1109368D-06
83BIL
89
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0.4371508D-01 0.1183491D-01 0.1704106D-02 0.6443446D-04
0.5903948D-07
84POL
89
doiba Manual 107
A PIXAN PACKAGE
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0.3064662D-07
86RNL
89
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0.2131066D-01 0.5243762D-02 0.6451921D-03 0.1813663D-04
0.8225368D-08
88RAL
89
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108
A.3 PIXAN data files
0.9741891D+01 0.8700069D+01 0.7717215D+01 0.6793928D+01
0.5930778D+01 0.5128287D+01 0.4386900D+01 0.3706951D+01
0.3088622D+01 0.2531893D+01 0.2036471D+01 0.1601723D+01
0.1226581D+01 0.9094410D+00 0.6480495D+00 0.4393764D+00
0.2794903D+00 0.1634456D+00 0.8521318D-01 0.3770998D-01
0.1302533D-01 0.3001846D-02 0.3313803D-03 0.7593054D-05
0.2111548D-08
90THL
89
0.2390094D+03 0.2323816D+03 0.2257704D+03 0.2191784D+03
0.2126091D+03 0.2060657D+03 0.1995515D+03 0.1930704D+03
0.1866254D+03 0.1802206D+03 0.1738596D+03 0.1675472D+03
0.1612856D+03 0.1550798D+03 0.1489339D+03 0.1428524D+03
0.1368390D+03 0.1308983D+03 0.1250350D+03 0.1192531D+03
0.1135574D+03 0.1079520D+03 0.1024418D+03 0.9703113D+02
0.9172443D+02 0.8652617D+02 0.8144100D+02 0.7647510D+02
0.7162897D+02 0.6690874D+02 0.6231850D+02 0.6007341D+02
0.5786224D+02 0.5568564D+02 0.5354453D+02 0.5143833D+02
0.4936804D+02 0.4733410D+02 0.4533698D+02 0.4337710D+02
0.4145490D+02 0.3957081D+02 0.3772525D+02 0.3591856D+02
0.3415130D+02 0.3242379D+02 0.3073644D+02 0.2908965D+02
0.2748382D+02 0.2591935D+02 0.2439659D+02 0.2291605D+02
0.2147809D+02 0.2008312D+02 0.1873157D+02 0.1742384D+02
0.1616046D+02 0.1494184D+02 0.1376843D+02 0.1264076D+02
0.1155932D+02 0.1052461D+02 0.9536993D+01 0.8597341D+01
0.7706006D+01 0.6863511D+01 0.6070368D+01 0.5327055D+01
0.4634009D+01 0.3991602D+01 0.3400114D+01 0.2859703D+01
0.2370368D+01 0.1931903D+01 0.1543845D+01 0.1205412D+01
0.9154298D+00 0.6722592D+00 0.4737062D+00 0.3169363D+00
0.1983917D+00 0.1137280D+00 0.5779663D-01 0.2472029D-01
0.8139906D-02 0.1746154D-02 0.1713422D-03 0.3150037D-05
0.5149831D-09
92UL
89
0.1962955D+03 0.1907131D+03 0.1851518D+03 0.1796144D+03
0.1741032D+03 0.1686209D+03 0.1631706D+03 0.1577554D+03
0.1523775D+03 0.1470401D+03 0.1417463D+03 0.1364993D+03
0.1313024D+03 0.1261584D+03 0.1210708D+03 0.1160432D+03
0.1110784D+03 0.1061799D+03 0.1013515D+03 0.9659609D+02
0.9191740D+02 0.8731860D+02 0.8280307D+02 0.7837441D+02
0.7403751D+02 0.6979245D+02 0.6564408D+02 0.6159559D+02
0.5765014D+02 0.5381081D+02 0.5008052D+02 0.4825769D+02
0.4646278D+02 0.4469659D+02 0.4295947D+02 0.4125176D+02
0.3957379D+02 0.3792591D+02 0.3630844D+02 0.3472165D+02
0.3316598D+02 0.3164168D+02 0.3014907D+02 0.2868848D+02
0.2726020D+02 0.2586455D+02 0.2450186D+02 0.2317238D+02
0.2187653D+02 0.2061458D+02 0.1938688D+02 0.1819373D+02
0.1703550D+02 0.1591250D+02 0.1482514D+02 0.1377378D+02
0.1275876D+02 0.1178052D+02 0.1083944D+02 0.9935938D+01
0.9070284D+01 0.8243213D+01 0.7454998D+01 0.6706072D+01
0.5996859D+01 0.5327771D+01 0.4699195D+01 0.4111482D+01
0.3564931D+01 0.3059773D+01 0.2596145D+01 0.2174066D+01
0.1793404D+01 0.1453840D+01 0.1154826D+01 0.8955328D+00
0.6748033D+00 0.4910879D+00 0.3423854D+00 0.2261829D+00
0.1394032D+00 0.7837399D-01 0.3884021D-01 0.1605928D-01
0.5040611D-02 0.1005884D-02 0.8765618D-04 0.1290430D-05
0.1218784D-09
94PUL
89
0.1617548D+03 0.1570514D+03 0.1523719D+03 0.1477175D+03
0.1430909D+03 0.1384944D+03 0.1339300D+03 0.1294002D+03
0.1249072D+03 0.1204538D+03 0.1160419D+03 0.1116742D+03
0.1073533D+03 0.1030818D+03 0.9886187D+02 0.9469648D+02
0.9058783D+02 0.8653882D+02 0.8255182D+02 0.7862948D+02
0.7477433D+02 0.7098909D+02 0.6727771D+02 0.6363982D+02
0.6007932D+02 0.5659864D+02 0.5320019D+02 0.4988635D+02
doiba Manual 109
A PIXAN PACKAGE
0.4665936D+02 0.4352198D+02 0.4047559D+02 0.3898733D+02
0.3752272D+02 0.3608201D+02 0.3466547D+02 0.3327336D+02
0.3190586D+02 0.3056334D+02 0.2924600D+02 0.2795408D+02
0.2668782D+02 0.2544749D+02 0.2423332D+02 0.2304556D+02
0.2188446D+02 0.2075023D+02 0.1964322D+02 0.1856364D+02
0.1751175D+02 0.1648782D+02 0.1549210D+02 0.1452494D+02
0.1358659D+02 0.1267735D+02 0.1179751D+02 0.1094742D+02
0.1012739D+02 0.9337631D+01 0.8578752D+01 0.7850959D+01
0.7154605D+01 0.6490044D+01 0.5857629D+01 0.5257705D+01
0.4690607D+01 0.4156647D+01 0.3656108D+01 0.3189235D+01
0.2756216D+01 0.2357169D+01 0.1992124D+01 0.1660996D+01
0.1363565D+01 0.1099443D+01 0.8680389D+00 0.6685245D+00
0.4997918D+00 0.3604102D+00 0.2485829D+00 0.1621065D+00
0.9834032D-01 0.5419694D-01 0.2617249D-01 0.1044997D-01
0.3121463D-02 0.5780345D-03 0.4455534D-04 0.5216464D-06
0.2747841D-10
95AML
89
0.1465408D+03 0.1422327D+03 0.1379487D+03 0.1336908D+03
0.1294607D+03 0.1252605D+03 0.1210922D+03 0.1169582D+03
0.1128601D+03 0.1088002D+03 0.1047808D+03 0.1008042D+03
0.9687224D+02 0.9298732D+02 0.8915186D+02 0.8536773D+02
0.8163753D+02 0.7796330D+02 0.7434731D+02 0.7079180D+02
0.6729912D+02 0.6387282D+02 0.6051237D+02 0.5722126D+02
0.5400163D+02 0.5085557D+02 0.4778516D+02 0.4479234D+02
0.4187957D+02 0.3904801D+02 0.3629992D+02 0.3495774D+02
0.3363713D+02 0.3233829D+02 0.3106146D+02 0.2980679D+02
0.2857463D+02 0.2736513D+02 0.2617851D+02 0.2501500D+02
0.2387480D+02 0.2275813D+02 0.2166523D+02 0.2059626D+02
0.1955154D+02 0.1853125D+02 0.1753562D+02 0.1656489D+02
0.1561930D+02 0.1469907D+02 0.1380451D+02 0.1293584D+02
0.1209334D+02 0.1127727D+02 0.1048794D+02 0.9725612D+01
0.8990480D+01 0.8283103D+01 0.7603656D+01 0.6952455D+01
0.6329816D+01 0.5736057D+01 0.5171490D+01 0.4636417D+01
0.4131127D+01 0.3655886D+01 0.3210926D+01 0.2796440D+01
0.2412566D+01 0.2059372D+01 0.1736839D+01 0.1444841D+01
0.1183120D+01 0.9512639D+00 0.7486725D+00 0.5745268D+00
0.4277543D+00 0.3069917D+00 0.2105490D+00 0.1363776D+00
0.8204761D-01 0.4474669D-01 0.2131631D-01 0.8355457D-02
0.2431243D-02 0.4327166D-03 0.3124791D-04 0.3236103D-06
0.1237676D-10
96CML
89
0.1331415D+03 0.1291894D+03 0.1252613D+03 0.1213592D+03
0.1174848D+03 0.1136399D+03 0.1098265D+03 0.1060460D+03
0.1023007D+03 0.9859238D+02 0.9492310D+02 0.9129444D+02
0.8770854D+02 0.8416750D+02 0.8067301D+02 0.7722729D+02
0.7383213D+02 0.7048945D+02 0.6720139D+02 0.6396987D+02
0.6079809D+02 0.5768543D+02 0.5463501D+02 0.5164872D+02
0.4872839D+02 0.4587584D+02 0.4309278D+02 0.4038140D+02
0.3774267D+02 0.3517861D+02 0.3269084D+02 0.3147606D+02
0.3028096D+02 0.2910568D+02 0.2795052D+02 0.2681562D+02
0.2570116D+02 0.2460736D+02 0.2353440D+02 0.2248247D+02
0.2145177D+02 0.2044250D+02 0.1945482D+02 0.1848900D+02
0.1754522D+02 0.1662367D+02 0.1572458D+02 0.1484816D+02
0.1399460D+02 0.1316419D+02 0.1235713D+02 0.1157367D+02
0.1081404D+02 0.1007851D+02 0.9367347D+01 0.8680694D+01
0.8019071D+01 0.7382632D+01 0.6771662D+01 0.6186447D+01
0.5627275D+01 0.5094429D+01 0.4588187D+01 0.4108816D+01
0.3656565D+01 0.3231658D+01 0.2834288D+01 0.2464604D+01
0.2122702D+01 0.1808611D+01 0.1522272D+01 0.1263528D+01
0.1032097D+01 0.8275501D+00 0.6492863D+00 0.4965033D+00
0.3681678D+00 0.2629840D+00 0.1793637D+00 0.1154011D+00
0.6885695D-01 0.3716342D-01 0.1746497D-01 0.6721071D-02
0.1905259D-02 0.3259989D-03 0.2206971D-04 0.2024472D-06
0.5608320D-11
110
61PML
89
0.4823754D+04 0.4764327D+04 0.4703328D+04 0.4640714D+04
0.4576488D+04 0.4510606D+04 0.4443042D+04 0.4373758D+04
0.4302755D+04 0.4229997D+04 0.4155461D+04 0.4079118D+04
0.4000963D+04 0.3920981D+04 0.3839153D+04 0.3755469D+04
0.3669921D+04 0.3582509D+04 0.3493231D+04 0.3402095D+04
0.3309114D+04 0.3214305D+04 0.3117696D+04 0.3019319D+04
0.2919219D+04 0.2817448D+04 0.2714070D+04 0.2609163D+04
0.2502818D+04 0.2395142D+04 0.2286257D+04 0.2231406D+04
0.2176307D+04 0.2120982D+04 0.2065454D+04 0.2009746D+04
0.1953884D+04 0.1897895D+04 0.1841807D+04 0.1785651D+04
0.1729459D+04 0.1673266D+04 0.1617106D+04 0.1561019D+04
0.1505051D+04 0.1449231D+04 0.1393608D+04 0.1338229D+04
0.1283145D+04 0.1228403D+04 0.1174057D+04 0.1120163D+04
0.1066779D+04 0.1013962D+04 0.9617731D+03 0.9102790D+03
0.8595406D+03 0.8096264D+03 0.7606073D+03 0.7125473D+03
0.6655223D+03 0.6195982D+03 0.5748575D+03 0.5313565D+03
0.4891697D+03 0.4483688D+03 0.4090389D+03 0.3712126D+03
0.3349750D+03 0.3003742D+03 0.2674728D+03 0.2363228D+03
0.2069715D+03 0.1794628D+03 0.1538344D+03 0.1301204D+03
0.1083512D+03 0.8855364D+02 0.7075274D+02 0.5497110D+02
0.4122982D+02 0.2954582D+02 0.1992543D+02 0.1235768D+02
0.6787984D+01 0.3090812D+01 0.1023682D+01 0.1813968D+00
0.6535065D-02
63EUL
89
0.3897626D+04 0.3844796D+04 0.3790721D+04 0.3735374D+04
0.3678758D+04 0.3620848D+04 0.3561621D+04 0.3501078D+04
0.3439197D+04 0.3375973D+04 0.3311393D+04 0.3245449D+04
0.3178137D+04 0.3109454D+04 0.3039399D+04 0.2967974D+04
0.2895186D+04 0.2821045D+04 0.2745565D+04 0.2668764D+04
0.2590667D+04 0.2511303D+04 0.2430708D+04 0.2348925D+04
0.2266005D+04 0.2182008D+04 0.2097002D+04 0.2011067D+04
0.1924293D+04 0.1836783D+04 0.1748653D+04 0.1704396D+04
0.1660034D+04 0.1615587D+04 0.1571073D+04 0.1526515D+04
0.1481933D+04 0.1437352D+04 0.1392796D+04 0.1348290D+04
0.1303867D+04 0.1259545D+04 0.1215357D+04 0.1171334D+04
0.1127510D+04 0.1083919D+04 0.1040593D+04 0.9975705D+03
0.9548904D+03 0.9125880D+03 0.8707057D+03 0.8292850D+03
0.7883702D+03 0.7480021D+03 0.7082271D+03 0.6690932D+03
0.6306431D+03 0.5929283D+03 0.5559923D+03 0.5198926D+03
0.4846644D+03 0.4503607D+03 0.4170291D+03 0.3847175D+03
0.3534854D+03 0.3233495D+03 0.2943711D+03 0.2665814D+03
0.2400239D+03 0.2147349D+03 0.1907473D+03 0.1680927D+03
0.1467981D+03 0.1268886D+03 0.1083870D+03 0.9131324D+02
0.7568577D+02 0.6152220D+02 0.4883858D+02 0.3765034D+02
0.2797074D+02 0.1980707D+02 0.1315919D+02 0.8003772D+01
0.4282682D+01 0.1878845D+01 0.5874997D+00 0.9396484D-01
0.2672518D-02
B ptanal
The PIGE analysis of this package is based on ptanal, a peak finding package devel-
oped at ANSTO. ptanal is a search routine that finds peaks in a spectrum and reports
on the energy and channel number of the peak as well as peak area, background area,
total area, error and peak resolution. To get the energy of the peak, an energy cali-
bration is required as input. The operation of ptanal is controlled by a run control
file.
doiba Manual 111
B PTANAL
PTANAL run control file
The ptanal run control file has a fixed format. ptanal is a very flexible program and
there are many different ways to set for instance the energy calibration. The example
of a run control file shown below, is of the type created by doiba to run ptanal.
Example of ptanal run control file
resetn 2048
plotdev "screen"
calib 0.0040085 (-0.0035242)
for ( i = 3131; i <= 3131; i=i+1) {
getf "/home/usr/analysis/pige/pige031.rpt" 1 i
peakfind 1 40 4 2 1 1
sum 1 1251 1801
sum 1 1851 1951
}
Line 1: This first line resets the number of channels to 2048. For larger spectra sizes
this has be changed appropriately.
Line 2: This defines the plotting device.
Line 3: The next line set the energy calibration, with slope and offset. A negative
offset has to be written in brackets.
Line 4: The for loop repeats the command in the curly brackets, for all the block
numbers that fulfill the condition of the loop.
Line 5: The first line in the loop is the command to open the file and access the
block i in the file.
Line 6: The peakfind routine analysis the each spectrum for peaks using the the
parameters that follow.
Line 7+8: The next two line sum the spectra from the minimum to maximum
channel number.
Acknowledgement
This work was partly performed within the framework of IAEA CRP G.4.20.02 Unifi-
cation of nuclear spectrometries.
112
REFERENCES
References
[1] D. Cohen, Nucl. Instr. and Meth. 178 (1980) 481.
[2] D. Cohen, Nucl. Instr. and Meth. 193 (1982) 15.
[3] P. D. E. Clayton, D.D. Cohen, Nucl. Instr. and Meth. 180 (1980) 541.
[4] E. Clayton, Nucl. Instr. and Meth. 218 (1983) 221.
[5] E. Clayton, Nucl. Instr. and Meth. 191 (1981) 567.
[6] E. Clayton, PIXAN - The Lucas Heights PIXE Analysis Computer Package, Aus-
tralian Nuclear Science and Technology Organisation (1986).
doiba Manual 113