S506 Interactive Peak Fit User's Manual
S506 Interactive Peak Fit User's Manual
S506 Interactive Peak Fit User's Manual
IPF also lets you interactively affect the calculation of individual peak areas by edit-
ing, adding and deleting peaks and peak regions of a datasource which has been cali-
brated for energy and shape. If the peak analysis results are not included in the current
datasource, IPF can act on peak regions from a datasource in the Spectroscopy Analy-
sis application’s spectral window that you select with markers.
IPF is accessible in two ways: through the Analyze Menu in the Spectroscopy Analy-
sis program and as a Batch Procedure Command.1 IPF can be run as a peak region edi-
tor in both modes and, in the batch command mode, as a peak region viewer which
can’t edit the peaks.
Starting IPF
To run IPF analysis on the current datasource, select Interactive Peak Fit from the
Spectroscopy Analysis application’s Analyze menu. This will bring up IPF’s Filter
Setup window (Figure 1), where you can select the Peak Filters to limit the number of
peaks that IPF will display. Note that a similar dialog box allows you to change these
parameters from within the IPF Peak Fitting window.
Press Execute to start IPF using the selected filters and parameters.
Filters
You can use one or more of the Chi-square, FW Ratio and Multiplets filters together to
limit the number of peak regions to be shown, but three of the filter selections, No Fil-
ters, Energy and Nuclide, are mutually exclusive: you can’t use any other filter with
them. When IPF is executed, it will present the first (lowest energy) region which
matches the current filter settings.
1. The IPFIT batch command is described in the “Batch Procedure Reference” chapter of the Model S561 Batch Tools
Support Reference Manual.
No Filters
If you choose No Filters, IPF will show all peak regions in the datasource.
Energy
If you choose the Energy filter and enter the energy of interest in its text box, IPF will
show all peak regions that have at least one channel within the current datasource’s en-
ergy peak match tolerance of the energy you enter here. 2 The entire region is pre-
sented as the peak region plot. If there is no peak region at that energy, a peak region
equal to six FWHM, centered around the specified energy, will be established and
shown as the peak region plot.
Nuclide
To look for a specific nuclide, choose the Nuclide filter and enter the nuclide’s name
in its text box. IPF will look in the current library for that nuclide, then will show the
peak region that matches the nuclide’s lowest energy. The nuclide’s higher energy
peaks, if any, can be seen by pressing the Next button. For each of the peaks, the entire
region that includes the peak is presented as the peak region plot.
Chi-square
If you choose the Chi-square filter and enter a value in its text box, IPF will show all
peak regions with a reduced Chi-square greater than that value.
2. The energy peak match tolerance is set in the Spectroscopy Analysis application, through its Calibrate | Setup dialog box.
FW Ratio
If you choose the FW Ratio filter and enter a value in its text box, IPF will show all
peak regions with a measured to expected FWHM ratio greater than the given value.
Multiplets
If you choose the Multiplets filter, IPF will show only peak regions containing a
multiplet.
Plot Scaling
The Plot Scaling drop-down list box lets you choose Linear, Square Root or Log scal-
ing for the peak region (upper) plot display, as seen in Figure 2. The residuals (lower)
plot, which indicates the goodness-of-fit, is always displayed as a linear plot. Both
plots automatically select the appropriate vertical scale.
Show ROIs
If you select the “Show matching ROIs” check box and there is the Acquisition and
Analysis application containing the same datasource, the ROIs that match IPF’s filter
settings will be shown in the application’s spectral window when you press the Exe-
cute button. Any changes that you make to the ROIs will be seen in the spectral win-
dow according to the current filter settings after you exit IPF with an OK.
Library
The nuclide name you specified for the Nuclide filter will be searched for in the nu-
clide library specified here.
Using IPF
When you press the Execute button, IPF will look for peak regions in the current
datasource, using the filters you selected, then display all of the peak regions it finds,
starting with the region with the lowest energy.
The typical IPF window in Figure 2 shows the name of the currently selected
datasource on the title bar. The window’s Status Line (below the title bar) shows the
location of the data cursor and the start and end of the current peak region.
Display Colors
To show specific information about the current region, IPF:
• Denotes the 2-sigma lines in the residuals display with parallel red lines.
The display includes the current peak region (upper) plot and the residuals (lower)
plot, which indicates the goodness-of-fit for the displayed peak region. The data points
in the residuals plot are the normalized differences between the data and the fit. A
perfect fit would result in the points being displayed in a straight line with a value of
zero.
If the datasource contains no peak regions that match the current filter settings, you’ll
see an error message telling you so; acknowledge the error message to bring up an
empty plot. For IPF to show peaks, you’ll have to either:
• Change the filter settings, described in “Changing the Filter Settings” on page 5.
Markers
Regardless of IPF’s filter settings, you can select a region to view by using the mark-
ers in the Spectroscopy Analysis application’s spectral window to indicate a region of
interest.
When the markers have been moved to the region of interest in the spectral window,
press IPF’s Markers button. If the markers match the boundaries of an analysis ROI
in the datasource, IPF will accept the fit of the current peak region and will change the
display to the markers region as a calculated peak region with the known peak loca-
tions and fits.
If the markers do not match the boundaries of any existing analysis ROIs, the data in-
side the markers will automatically be selected as a new peak region, and will be dis-
played in the IPF window as data points. To add a peak to this region, place the IPF
cursor on the peak channel, press Add, then press Recalculate to recalculate the peak
area and update the peak region plot.
Peak Editing
The Peak Edit tools let you Undo an edit, Add or Delete a peak, Set Region Limits, ad-
just the peak fit, change the filter settings, and display a report on or generate a plot of
the current region. Whenever you make any editing change, press the Recalculate but-
ton to recalculate the peak areas and to update the peak region plot.
Recalculate
Changing the region limits, or adding or deleting a peak does not affect the peak re-
gion results, so when the editing process is complete, press the Recalculate button to
recalculate the peak areas and to update the peak region plot. If you try to exit IPF
without refitting an edited peak, you’ll see a message asking if you want to ignore the
edits. Press Yes to discard the edits and exit IPF or No to remain in IPF.
Undo
If editing a peak region leads to an unacceptable result, the Undo button will discard
all edits of the current peak region and will redisplay the original results of the current
peak region.
Add a Peak
To add a peak to the peak region, place the data cursor at the approximate centroid
channel of the new peak (in either the peak region plot or the residuals plot), then
press the Add button. The added peak is shown with its centroid marked by a blue ver-
tical bar. Press the Recalculate button to recalculate the peak area with the new peak
included and update the peak region plot. Note that more than one peak may be added
before recalculating the results.
Delete a Peak
To delete a peak from the peak region, place the data cursor at its approximate cen-
troid channel, then press Delete. IPF will use the peak match energy tolerance to look
for a peak location around the current location of the data cursor.
If a matching peak location is found, you’ll see a message describing the peak and ask-
ing if you want to delete it. If you are satisfied that this is the correct peak, press Yes
to delete it.
The deleted peak will be marked with a red vertical bar at its centroid. If this is not the
peak you want to delete, press No, move the cursor to the correct peak, then press De-
lete again.
IPF will beep if it doesn’t find a peak within the energy calibration tolerance 3 of the
data cursor location. If there is more than one peak within the energy tolerance of the
data cursor location, IPF will use the peak closest to the cursor.
Figure 3 shows a typical peak with the mouse cursor, next to the left region marker,
changed to a double line with an arrow. This is the tool used to drag the marker to a
new location.
When peak region limits are changed, the continuum channels will automatically be
moved to be in the same locations relative to the new region limits as they were with
respect to the old region limits; the number of continuum channels will remain un-
changed.
If the modification of the peak region limits now includes a peak or peaks that origi-
nally were part of an adjacent peak region they will become part of the new region. If
an adjacent peak that has now become part of the current peak region was originally a
singlet, its original results will be erased when you press the Recalculate button.
If the adjacent peak that has been moved to the current peak region was originally part
of a multiplet, its original results will be erased when you press the Recalculate but-
ton. However, the results for other peaks in the multiplet that were not moved to the
current peak region will remain unchanged. The original peak region limits of the ad-
jacent region will remain the same (even if they overlap the current peak region). If all
peaks in an adjacent peak region are moved into the current one, all of its original re-
sults (including peak region limits) will be erased when you press the Recalculate but-
ton.
3. The energy calibration tolerance is set in the Spectroscopy Analysis application, through the Calibrate | Setup dialog box.
If the adjacent peak region satisfies the filter criteria and would be looked at next (af-
ter the results of the current peak region have been accepted), the following rules ap-
ply:
1. If the adjacent peak region was originally a singlet, and its only peak
was moved into the current peak region, or was a multiplet and all of
its peaks were moved to the current peak region, IPF will move on to
the next available peak region that satisfies the filter criteria.
Pressing the Next (or Previous) button when a violated region is being displayed
brings up an error message telling you that a violated region exists. Answering No to
the message leaves the violated region on display; answering Yes will display the next
(or previous) region.
If you try to exit IPF with an OK before you have corrected the violations, you’ll see a
message telling you that you can’t save this datasource because of the violated regions.
You’ll have to either go to each violated region (Yes) to correct the violation or exit
without saving the changes (No).
Fit
Press the Fit button to use the current Peak Fit algorithm to adjust the fit settings for
the current peak region. After making a change in the fit settings, press the Recalcu-
late button to recalculate the current region’s peak areas and to update the peak region
plot.
Background Channels
The Background Channels text box (see Figure 4) allows you to select the number of
channels used as background (continuum) on either side of the peak region.
Vary FWHM
Selecting this check box allows the FWHM of the peaks to vary during the fitting pro-
cess. If the check box is not selected, FWHM will be fixed at the calibration value.
Algorithm Selection
The Algorithm Selection drop-down list box lets you select a different Peak Fit algo-
rithm.
The Area Non Linear LSQ Peak Fit algorithm calculates the peak areas of single peaks
using the summation method described in “Peak Area for Single Peaks” in the “Algo-
rithms” chapter of the Genie™ 2000 Customization Tools Manual, and the peak areas
of multiplets using a fitting method, as described in “Peak Area for Multiplets” in the
same document.
Algorithm Selection
The Algorithm Selection drop-down list box lets you select a different Peak Fit algo-
rithm.
Continuum Type
You can calculate the continuum under the peaks in one of two ways: with a Step
function or a Linear function. The Linear function estimates the continuum under the
peaks as a trapezoid and is a simple, straightforward equation that is adequate when
the continuum in the spectrum is relatively flat. The Step function should be chosen if
there are any regions in the spectrum where the continuum is significantly higher on
the left hand side of a peak region than on the right hand side. This function automati-
cally reduces to a flat line if the continuum is flat.
Continuum Channels
The Channels text box lets you select the number of continuum channels on either side
of the current peak region. If you have two peaks that are close together, reducing the
number of continuum channels may give better results.
If you have poor peak statistics and there are no other peaks nearby, increasing the
number of continuum channels establishes the continuum more accurately but makes it
more likely that close lying peaks will be considered as a multiplet instead of as a sin-
glet.
Fit Singlet
Typically, the Sum/non-linear LSQ Peak Fit routine is set up to fit multiplet peaks, but
if you check the Fit Singlet check box, singlets will also be fitted, rather than calcu-
lated using the summation method.
Fixed Parameters
Selecting the Fixed FWHM Parameter or Fixed Tail Parameter check box causes the
expected value (FWHM or Tail, or both) to be used for all multiplet peaks instead of
allowing the value to vary for best fit. If either or both of these check boxes is not
checked, the specified parameter will be allowed to vary.
Algorithm Selection
The Algorithm Selection drop-down list box lets you select a different Peak Fit algo-
rithm.
Window Settings
The Area parameter specifies the FWHM multiplier used to establish the left and right
ROI limits around the peaks which determine whether the peak is present in the spec-
trum.
The Interference parameter specifies the FWHM multiplier to establish the limit be-
yond which two adjacent peaks are no longer considered to interfere with each other.
The Overlap parameter specifies the FWHM multiplier which establishes the limit be-
low which two adjacent peaks are considered to be so close that no interference cor-
rection for area overlap is calculated.
Gain Correction
The Perform Gain Shift parameter check box must be checked for these two parame-
ters to be used in the calculations.
The Max. Nbr. Gain Passes parameter specifies the maximum number of iterations al-
lowed for the fits.
The Reject Gain Factor parameter specifies the convergence criterion. When consecu-
tive iterations produce a change in the Chi-square less than this value, a convergence
has been achieved.
Reject Factors
The Variance parameter specifies the peak height variance rejection factor. Only peaks
whose height is larger than this factor times the uncertainty of the height (at 1 sigma)
will be accepted as valid peaks.
The Background parameter specifies the peak rejection factor based on the height of
the background. Only peaks whose square of the height is larger than this factor times
the height of the background will be accepted as valid peaks.
The Nbr. Bkgnd Terms parameter defines whether the fits are to be made with an
added constant or linear continuum. 0 means that no additional continuum term will be
used, 1 means that only a constant continuum will be used, and 2 means that a linear
continuum will be used.
Reject MDA
The Sigma parameter specifies the multiplier of the MDA equation to accept or reject
a library peak in the spectrum.
The Constant parameter specifies the constant term of the MDA equation to accept or
reject a library peak in the spectrum.
Filter
If you find that more peaks are being displayed than you want to consider, you can
change the peak filters from within IPF by pressing the Filter button. You’ll see a dia-
log box similar to the one in Figure 1, which is described in “Starting IPF” on page 1.
The only difference is that you’ll close the dialog box with an OK instead of an Exe-
cute. To apply the new filter settings, press Prev or Next.
Report
Pressing the Report button brings up the Fit Region Report shown in Figure 7, which
displays more information about the current peak region. The report window can be
moved if it is covering a part of the IPF window that you’d like to look at.
Note that the items labeled “Iterations” and “Chi-square” will be zero for all single
peaks that are analyzed for areas with a summation method.
Plot
Press the Plot button to output a plot of the current peak, its residuals, and a header.
Figure 8 on page 15 shows the information included in a typical plot.
To set new background channels, position the left and right markers on one side of the
region so that they enclose the new continuum channels on that side, then click on Set
Bkgnd Chns. Repeat this process on the other side of the region if you want to set new
background channels there as well.
Note that there can be no overlap between the continuum channels and the peak region
itself, but there can be a gap between the continuum channels and the peak region.
Datasource C:\GENIE2K\CAMFILES\Cernipf.cnf
:
Sample ID CERNOBYL
: Iterations
7 :
Sample Date86-04-26
: 0:05:00 Chi-square 0.80
:
Fit EngineSum:/ Non-Linear LSQ FitRegion Start
960.553
: keV
Bkgnd Type Step
: Region End 972.371
: keV
15000
14000
13000
12000
C
11000
o
u
n
t 10000
s
9000
8000
7000
6000
958 960 962 964 966 968 970 972 974 976
3.0
2.0
R 1.0
e
s
i
0.0
d
-1.0
-2.0
958 960 962 964 966 968 970 972 974 976
I
B Interference parameter . . . . . . . . . . . . . . 12
Background Channels . . . . . . . . . . . . . . . 9 IPFit
Background parameter . . . . . . . . . . . . . . 13 Starting . . . . . . . . . . . . . . . . . . . . . 1
Using . . . . . . . . . . . . . . . . . . . . . . 4
C
Channels command . . . . . . . . . . . . . . . 11 L
Chi-square filter . . . . . . . . . . . . . . . . . . 2 Library
Constant parameter . . . . . . . . . . . . . . . . 13 Gamma-M peak fit setup . . . . . . . . . . . 11
Continuum Nuclide, selecting. . . . . . . . . . . . . . . . 4
Channels, changing the . . . . . . . . . . . . 11 Limits, setting for a region . . . . . . . . . . . . 7
Command . . . . . . . . . . . . . . . . . . . 10 Linear
Background command . . . . . . . . . . . . 10
Plot scale . . . . . . . . . . . . . . . . . . . . 3
D Log plot scale . . . . . . . . . . . . . . . . . . . 3
Deleting a peak . . . . . . . . . . . . . . . . . . 6
Discarding edits . . . . . . . . . . . . . . . . . . 6
M
Markers command . . . . . . . . . . . . . . . . . 5
E Max. nbr. gain passes parameter . . . . . . . . . 12
Editing peaks . . . . . . . . . . . . . . . . . . . 6 Modify region limits. . . . . . . . . . . . . . . . 7
Edits, discarding . . . . . . . . . . . . . . . . . . 6 Multiplets filter . . . . . . . . . . . . . . . . . . 3
Energy filter . . . . . . . . . . . . . . . . . . . . 2
N
F Nbr. bkgnd terms parameter . . . . . . . . . . . 13
Filters Next button . . . . . . . . . . . . . . . . . . . . 5
Chi-square . . . . . . . . . . . . . . . . . . . 2 Nuclide
Energy . . . . . . . . . . . . . . . . . . . . . 2 Filter . . . . . . . . . . . . . . . . . . . . . . 2
FW ratio . . . . . . . . . . . . . . . . . . . . 3 Library . . . . . . . . . . . . . . . . . . . . . 4
Multiplets. . . . . . . . . . . . . . . . . . . . 3
No . . . . . . . . . . . . . . . . . . . . . . . 2
Nuclide . . . . . . . . . . . . . . . . . . . . . 2 O
Setting the . . . . . . . . . . . . . . . . . 1,5,13 Overlap parameter . . . . . . . . . . . . . . . . 12
Z
S Zoom command . . . . . . . . . . . . . . . . . . 6
Scaling, plot . . . . . . . . . . . . . . . . . . . . 3
18
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