NUCLEAR INSTRUMENTS AND METHODS 159 ( 1 9 7 9 ) 1 6 3 - 1 7 0 ; (~) N O R T H - H O L L A N D P U B L I S H I N G CO.

ON THE ANALYTIC FITTING OF FULL ENERGY PEAKS

FROM Ge(Li) AND Si(Li) PHOTON DETECTORS. II

J. L. CAMPBELL and H. H. JORCH

Department o[ Physics, University of Guelph, Guelph, Ontario, Canada N1G 2W1

Received 25 July 1978

A generalised apporach to single peak fitting presented in a previous paper is used in a survey of additive functions de-
scribing low-energy tailing in a small planar Ge(Li) detector. Excellent fits are achieved with two of the various candidates.
The impact of rise-time rejection on these two is then examined and further improvement found. Parameter energy de-
pendences are found to assist in the selection among "equivalent" best fits.

1. Introduction ciencies of the other. It is then difficult to ascer-

This paper is the last of a series of three, deal-
ing in detail with the problem of analytic repre-
sentation of full energy peaks in spectra recorded
by Si(Li), Ge(Li) and Ge photon spectrometers. In
the first paper 1) we tested, with various detectors,
a large number of analytic functions proposed by
many authors. These functions fell in two broad
classes; one type involved simple addition of sub-
sicliary terms to a dominating Gaussian peak
shape while the other distorted the main Gaussian
by convoluting it or joining it artificially on the
low energy edge to a distortive feature eg an ex-
ponential tail. The first class gave superior fits; its
most successful variants involved addition of a
step function S and a separate tail D to a main
Gaussian G and linear background B (fig. 1) yield-
ing the overall peak function
F(i) = G(i) + B(i) + S(i) + O(i),
where i = channel number and
( i _ io)21
G(i) = H Gexp - ~ j .
tain from the final residue which of the two it is
preferable to change in form in order to get better
fits.
We examined 2) fits to experimental peaks using
the various S functions proposed in the literature
(keeping D fixed as either a symmetric or an
asymmetric Gaussian) and concluded that the sim-
plest of these was among the best in terms of
goodness-of-fit. This was
S(i) = ½", [ 1-erfk-~-~V/2}j,
L,o-, l (3)
where the ultimate height H, left of the parent is
the only free parameter; the parameters i0 and a
are the centroid and width of the main Gaussian.
(As will be explained later the correlation between
(1)
(2)
z

We noted a trend in the literature towards in- "

:12
2
creasingly complicated S(i) and DO) functions. Al-
though their proponents may achieve good fits to
data with these, our correspondence with general
users indicates that difficulties arise when the
complexity makes initial parameter values hard to
estimate; often this drives least-squares-fit rou-
tines into local minima in the parameter hyper-
space. A second disadvantage of complicated S
and D expressions was discussed in ref. 2.; given
a multiplicity of parameters, there will be correla- CHANNEL NUMBER
tions such that each of D and S will attempt, dur- Fig. "1. Additive analytic components of a single full energy
ing a least-squares-fit, to compensate for the deft- peak.
164 J.L. CAMPBELL AND H. H. J O R C H

S and G via these two parameters is eliminated by

(a) F- (B+G) "~'~
our treatment of function derivatives in the least-
3OOO "&2r • 392
squares-fit routine.)
Adoption of this 1-parameter expression for S 2000 ..-
simplifies initial parameter estimates and largely
decouples S from the tailing function D. The main mOO J "
.%
burden of achieving a good fit is in fact trans- 0 . . . . . . . . . . . . . . . . . . "t~--
ferred to D. rendering its choice critical. The main
\GAUSSIAN
aim of this paper is an exhaustive comparison of 5000 (b) F ( B * G + S) /:. CENTROID i°
alternative D functions using experimental data k~r = 9 0
from a detector chosen because of its strong low- 2000
energy tailing; S always takes the form given in / ""
IOOO
eq. (3).

2. Experimental
(c) F - ( B + G + S * D )
Of the planar Ge(Li), planar Si(Li), planar Ge 500 k~r .
200 = 2 58
and coaxial Ge(Li) devices available to us, the lar-
I00 .. " a." ....,~..'sC."l".~l':%~'.-'~ • " ""
gest (relative) low-energy tail intensity was exhib- 0 ~.~.'...~.-,.-.~ ~ ,..-~:...-~%,__ . F ~ I , ~ ~ ' -'..~,,6l,,t.~.
ited by a planar LEPS type Ge(Li) X-ray detector -I00 . ...~.: .. .%'a
". >
of dimensions 5 m m × 80 mm 2. This is a device of ~o ,6o ,~o •
CHANNEL NUMBER
excellent energy resolution (204 eV at 6.4 keV) and
the tailing is typical for small detectors of large Fig. 2. Peak stripping procedure: the residue in (a) is an ap-
proximation to S+D, that in (b) to D alone: in it) a specific
surface/volume ratio. D function has been removed leaving a residue close to zero.
The detector was used in conjunction with a Channel n u m b e r s are relative to the start of the fitting region.
TC205A amplifier (time constant 3/1s) and a
ND2200 pulse height analyser of conversion gain
4096, yielding dispersions of 12-23 eV/channel. A Fig. 2 illustrates this process for the 84.3 keV
digital gain stabiliser was set on each peak of in- peak (itself shown in fig. 3a); a PDP9 computer is
terest. The amplifier pole-zero adjustment was used and the operator makes parameter estimates
optimised at the outset via visual inspection of based on visual inspection of residuals on the
pulses, and was then left unaltered. CRO display.
Pulse height spectra were recorded for monoen- First a least-squares linear fit is made to a
ergetic peaks at energies 46.5 keV (V°Pb), 53.3 keV 150 channel region right of the peak to yield the
(3As), 59.5 keV (241Am), 66.7 keV (171Tm), two parameters of B. (Inspection of background
78.4 keV (44Ti) and 84.3 keV ('7°Tin). These radio- spectra indicated no need for a quadratic term in
nuclide sources were in the lbrm of thin films B.) These then remain fixed. Next, estimates are
deposited on beryllium backings of 0.05 mm thick- made of the Gaussian height He, position i0 and
ness. Counting rates were -500 c/s. A lucite beta standard deviation G (aided by prior plotting on
absorber was present between source holder and Gaussian graph paper), and the sum G+B is com-
detector. Lengthy background runs were taken to puted and subtracted from the experimental spec-
check that no weak background peaks interfered trum. These 3 parameters are adjusted until the
with the six peaks of interest. In the main runs residual spectrum (/9 +S) appears "well-behaved".
5-10million counts were accumulated in the Fig. 2a shows this residue for the case in point;
peaks to be fitted. the combination of a step function plus an asym-
metric tail function is obvious; at this stage Xf is
3, Peak stripping procedure - 4 0 0 for a comparison of G+B with experiment.
A stripping procedure was used to yield parame- The step height Hs is now estimated from the
ter estimates for B, G and S, and to assist in the residual spectrum. Since S has no other indepen-
choice of a suitable functional form for D. With dent parameters this estimate is trivially easy;
this procedure, we attained reduced chi-squared G +B + S is now subtracted from experiment (com-
values between 2 and 3 prior to use of a formal parison gives Z f - 90) and the residue represents
least-squares fit routine. an approximation to D (fig. 2b).
 ANALYTIC FITTING OF FULL ENERGY PEAKS II
It is now clear that D is markedly asymmetric,
and that its empirical representation by a simple
Gaussian as proposed by Robinson 3) is a poor ap-
proximation. In section 4 we review several func-
tions, both physically based and empirical, which
provide much better representations of D. For the
moment we proceed here with one of these D(JC);
after a few variations in the 4-parameter estimates
for D(JC), the sum G + B + D + D ( J C ) is subtracted
from experiment, leaving the residue shown in
fig. 2c; the )C] is now 2.58.
We have thus reached (using only an 8k mini-
computer) a goodness-of-fit equivalent to figures
commonly quoted after application of the full ri-
gour of a multi-parameter least-squares minimisa-
tion routine. The parameters afford an excellent
starting point for our own least-squares routine.
Prior to discussing this, we have to compare can-
diidates to represent D.
4. The tail function D
The main tailing function used by us in ref. 2
was a simple Gaussian
D(i) = Ho exp
[-(e-c)21
2S 2 j.
Rather better fits were obtained by allowing this to
have different width parameters S on either side
of the centre. But then the long low energy side
is convex up in a region where the experimental
approximation to D is concave up, and indeed ap-
pears exponential. We therefore synthesised the
following function to provide a long exponential
tail on the left and a Gaussian behaviour on the
right.
D(JC) = H o exp (---fi-),i-c i _< i~,
__ (i__¢)2"]
= HDexp 2sZ l' i>__il,
where the junction point is i 1 = C - 2 S 2 / / L This ,s
non-physical in that its first derivative is discon-
tinuous at the junction. But it has the great ad-
vantage that its 4 parameters HD (maximum
height), c (channel where height is maximum), S
(Gaussian width) and/3 (exponential slope) are not
inter-correlated; they can therefore be estimated
immediately and rather precisely from the residual
tail generated by the stripping procedure.
A function of very similar nature to eq. (5) but
with continuous first derivative was also con-
165
structed but gave consistently poore: fits and is
therefore not discussed further.
We now have 3 empirical expressions for D. In
contrast Phillips and Marlow 4) base their expres-
sion rigorously on the physics of the detector. In
a hypothetical detector having zero width in the
main Gaussian, incomplete charge collection
would produce an exponential tail exp[(i-io)//J]
below the peak; in a real device this is folded
with the Gaussian response to yield
D(i) = ½Ifo exp erfc ~----~ + . (6)
They usually assume the standard deviation a of
the folding to be equal to that of the main Gaus-
sian. D is then a 2-parameter function but initial
parameter estimates are rendered difficult by the
fact that both B and H o determine the height at
the maximum, and changes in fl alter not only the
slope, but the centroid position of this function.
Parameter estimation can be a frustrating exercise
even with the aid of the stripping procedure, and
is difficult without it.
(4)
Gunnink 5) proposes a function with similar be-
haviour
[i--io~ F / (i=i°)2[1
D(i) = " o e x p ~ - - - - ) k l - - e x p ` - 2S 2 /j6, (7)
where
c5 = 1 for i<io,
= 0 for i_<io.
Though proposed prior to eq. (6), eq. (7) is an ap-
proximation to eq. (6) that avoids computation of
the complementary error function. It shares the
disadvantage of parameter correlation. It is non-
physical in that D is forced to be zero at energies
(5)
higher than i0.
The originators of expressions (6) and (7) sug-
gest that when the experimental data are of high
statistical accuracy, two tails be used; the short-
term tail (suffix S), according to Phillips and Mar-
low, represents incomplete charge collection and
the long-term one (suffix L) may be due to surface
effects.
5. Least-squares fits to data
5.1. FITTINGTECHNIQUE
After choosing initial parameter estimates as de-
scribed earlier we used the Marquardt algorithm 6)
for least-squares fitting the function F to the ex-
perimental spectra.
 166 J. L. CAMPBELL AND H. H. JORCH

The four components of F are inter-related
through their parameters; for example the Gaus-
sian standard deviation a appears also in the step
S and the tail D. Thus as the fit routine varies a,
it seeks a compromise in goodness of fit among
G, D and S; due to having to satisfy demands by
D and S it may reach a final a value that is not
precisely that most appropriate to G. We eliminate
this coupling by modifying Marquardt's routine at
the point where function derivatives with respect
to the parameters are calculated. For example
OFIOo is set equal to OG/Oo, so that S and D are
not permitted to influence the effect on Z) of vary-
ing a; only G is permitted a role in determining
or. The same is true for the Gaussian centroid i0.
In sum, derivatives of S and D only contribute
to the total derivative OF~Oar for those parameters
ai that are not shared with G. This eliminates
correlation (and resulting compensation) among
the four components of F.
5.2. COMPARISON OF D FUNCTIONS FOR 84 keV PEAK
The 84 keV peak (shown in fig. 3a) was used for
a detailed comparison of the various D functions.
Table 1 gives reduced Z) values for fits to two
segments, one 4.0keV wide and the other
6.74 keV wide.
For single-tail versions of D the goodness-of-fit
varies greatly among the five candidates. We are
confident that the )62 values represent absolute
minima, since in each case different initial para-
meter estimates resulted in the same Z) and the
same final parameter values. Our own empirical D
function D(JC) gives much the best fit with
Zr2 = 1.38, and this worsens to 1.55 when the fit-
ting region is lengthened. The D(JC) function
corresponding to the best fit is also shown in
fig. 3a. We do not show a plot of residuals since
these are within ___3 standard deviations right ac-
ross the spectrum. We note however that most of
the excess in Z~ relative to unity is contributed by
the 20 channels centred on channel 115; this is
the region of the join between the two parts of
D(JC). A similar mismatch is observed in all
spectra studied; it is not surprising that the join-
ing region turns out to be the weakest aspect of
O(JC).
Use of quadratic backgrounds improves Xr2, but
this change is not justified since the measured
backgrounds are highly linear; the quadratic mere-
," :;
03 °
Io" "~~
" "![ (a]
d 103

TABLE 1 o
Zr2 values of fits to 84.26 keV peak for different D functions. 104
Form of D Zr2

178channels 300channels

Gaussian 9.55
Asymmetric Gaussian 4.53
103 I ~
Single Jorch, Campbell 1.38 (1.28) a 1.55 (1.34)
tail Gunnink 3.13
Phillips, Marlow 2.55(2.14)
I00 150 2~0
Double Gunnink 1.76(1.76) CHANNEL NUMBER
tail Phillips, Marlow 0.979(0.967) 1.070(1.025) Fig. 3. (a) The pulse height spectrum of the 84.3 keV gamma-
ray, together with the D functions generated in the two best
a Bracketed values are for quadratic instead of linear back- fits; the vertical arrow shows the centroid i0 of the main
ground. Gaussian. (b) The two separate components of D(2PM).
 ANALYTIC FITTING OF FULL ENERGY PEAKS 11 167

ly compensates a small discrepancy in the slopes
of the low energy tails in the far left of the region
of interest.
Table 1 also presents Z~ for the two double-tail
D functions. That of Phillips and Marlow 4) affords
by far the best fit of all seven candidates, and is
especially attractive in its ability to retain a good
fit across the longer spectral region. Use of a qua-
dratic background is not necessary (nor, as we
have said, justified). The D(2PM) from the best fit
is shown in fig. 3a; it is three times higher at its
peak than D(JC) and is associated with a much
decreased Gaussian component; we return to this
point later in discussing intensities of the Gaus-
sian components. In fig. 3b, D(2PM) is separated
into its long-term and short-term tail components;
the latter peaks so near to the Gaussian centroid
that it may be more appropriate to regard it as part
of G rather than part of the tail D.
There is one drawback in the D(2PM) case.
With both two-component tails, we found that (for
a given peak) different initial parameter estimates
could lead to different Zr2 values and different fi-
nal parameter values. For example the Xr2 of 0.979
for D(PM) was obtained with one set of initial par-
ameter estimates, while a different set gave 1.39.
It appears that this form of D with 2 additive
terms that to some extent compensate each other,
renders the fit routine liable to termination in a lo-
cal minimum. One is then never fully certain that
in a given case the minimum reached is the ab-
solute one.
5.3. AREA COMPARISON
Since the tailing function D extends over 100
channels left of the peak centroid, one might pre-
fer to use the area of G rather than that of the en-
tire peak F as a measure of intensity. The areas of
G resulting from the various fits are collected in
table 2. The values from the five single-point fits
scatter by +1.5% about their mean; this scatter
slightly exceeds the program-generated errors,
which vary from almost zero to +_0.9%.
The Gaussian area is markedly smaller (by
- 8 % ) in the case of the two-component Phil-
lips-Marlow fit. If the short-term tail is considered
part of G rather than of D, and its intensity is
added to G, the deficit is restored, giving an in-
tensity 5.93 x 106.
Thus areas from the various fits are in agree-
ment within 1-2% provided one makes the cor-
rection described for the double-tail case.
5.4. FITS TO THE SIX PEAKS
In the next stage, all six experimental peaks
were fitted using the two D functions that
emerged as best from the 84 keV work, viz. the
single-tail Jorch-Campbell function D(JC) and the
double-tail Phillips-Marlow function D(2PM).
Table 3 gives the results. Various starting points
were used in fitting D(2PM) to try to ensure
reaching an absolute minimum Zr2, but this cannot
be guaranteed.
The Phillips-Marlow double tail emerges as su-
perior in terms of Zr2; however given the high sta-
tistics and the size of the region, the performance
of the Jorch and Campbell D function is very
good.
It is frequent practice to fit a set of single peaks
so that the resulting energy dependence of para-
meters may then be used in fitting multiplets in
the same energy region. Fig. 4 shows the energy
dependence of some of the parameters of D(JC)
expressed relative to the main Gaussian parame-

TABLE 2 TABLE 3
Gaussian intensities given by different fits to 84 keV peak over ;(r2 values at six energies, compared for the tail functions
178 channels. D(JC) and D(2PM)

Form of D Intensity of G Peak energy )~r2

(keV)
D (JC) D (2PM)
Gaussian 5.852 x 106
Asymmetric Gaussian 5.747 × 106
Single tail Jorch, Campbell 5.806 x 106 46.5 1.53 1.13
Gunnink 5.920 × 106 53.3 1.55 1.18
Phillips, Marlow 5.829 × 106 59.5 1.77 1.43
66.7 1.66 1.33
Double tail Gunnink 5.864 x 106 78.4 1.26 1.25
Phillips, Marlow 5.356 x 106 84.3 1.38 0.98
168 J. L. C A M P B E L L AND H. tl. JORCH

fit the trends). This permits one to assume these

~8
ratios equal for all components of a multiplet.
Fig. 5 presents the energy dependence of parame-
0-6 .16
ters of D(2PM) again expressed relative to parame-
ters of the main Gaussian. The heights of both
14 short and long components of D as fractions of
t6 the Gaussian height exhibit an energy depen-
s
% dence ; the exponential slope parameter fl(L) of the
long component, taken as a fraction of aG, shows
14
a strong energy dependence, while for fl(S) the ra-
tio is apparently constant. With D(2PM) it appears
that some error might be incurred by assuming all
/3
25 these ratios equal for each component of a multi-
L @ _ ___ ; . . . . . pier.
22 The parameter energy dependences can be very
056 useful in choosing between two fits to a peak that
HD
have similar Z~ but very different final parameters.
HG This occurred in the 78 keV case, the four Phil-
,052
lips-Marlow tail parameters being very different in
the two cases; since one set disagreed totally with
.O28 the trends of fig. 5, that fit was deemed to have
610 810 reached a spurious minimum, and rejected.
ENERGY(keV)
Fig 4. Energy dependence of parameters of D(JC). 6. Rise-time spectroscopy experiments
Pulses from a small planar Ge(Li) detector with
uniform electric field should have a narrow dis-
ters. There is no signiticant energy dependence in
tribution of rise-times reflecting the distribution of
the ratios of widths S and [~ or % or of height HD
interaction depths within the detector. In a real
to Ho (although some of the 66.7 keV data do not
device with non-uniform field, pulses formed in
.68
Q
weak-field regions will rise abnormally slowly and
ls, - . . . . . . . . . . on being differentiated will fall into the region of
(YG .66 the spectrum below the full-energy peak. By re-
jecting pulses having long rise-times as measured

,~(L ) //

/
25 ,/~ Timing
Filter
Amphfler

Ho(S; 1.2
I
CFD2
H6 ~ 7 75%
1.0 ~J
I
Start ,~ ,~S,op
TAC / Delay
Amplifier

ADC2 ADCI
(hme) (Energy)
60 80
ENERGY (keV) Fig. 6. Schematic of electronic system for rise-time analysis
Fig. 5. Energy dependence of parameters of" D(2PM). and rejection.
 ANALYTIC FITTING OF FULL ENERGY PEAKS 11 169

IO 3

13.

O
c_)

IO 2

iO ~
,Ao 2~o 2~o ~oo
CHANNEL NUMBER
Fig. 7. Spectrum of 9-75% rise-times using a 17!Tin source. The long rise-time tail extends to channel 1024.

at the preamplifier output it should therefore be using gain stabilisation, as described in section 2;
possible to decrease the contributions of S and D a single-channel analyser was then set on the nar-
relative to G. We hoped in addition that it might row rise-time peak in the TAC output, and em-
prove possible to identify the long-term Phillips ployed to gate the multichannel analyser, this elim-
tail with pulses of long rise-time, but this proved inated from the energy spectrum those events
not to be so. having long rise-times. The two 66.7 keV peaks
A rise-time-rejection device was constructed were then fitted as described earlier, using both
from conventional modules as shown in fig. 6. the D(JC) and the D(2PM) tailing functions. The
Two Ortec constant-fraction discriminators were reduced chi-square values are collected in table 4.
modified to trigger at 9% and 75% of the pulse
height, and their outputs fed respectively to the 104
start and stop inputs of a time-to-amplitude con-
w~rter, which then produced the distribution of
9--75% rise-times. This distribution is shown in
fig. 7 for a 171Tm source which emits K, X-rays
at 54 keV, K/s at 60 keV and a ),-ray at 66.7 keV;
IO3
the narrow rise-time peak and the broad distribu-
tion of abnormal slow-rising pulses are observed
as expected.
The energy spectrum in the vicinity of the
6(5.7 keV peak was accumulated to high statistics g
10 2
TABLE 4
Xi ~ values of fits to 66.7 keY peak with and wi.thout rise-time
rejection.

Form of D Normal Rise-time rejection

// / ~
i',
\

50 IOO 150
D (JC) 1.391 1.066 CHANNEL NUMBER
D (2PM) 0.989 0.929 Fig. 8. Best-fit D(JC) functions for 66.7 keY peak with and
without rise-time rejection.
 170 J. L. CAMPBELL AND H, H. JORCH
With the D(JC) tail, rise-time rejection removed
19% of the integrated step intensity and 37% of
the intensity of the distorting tail. Fig. 8 displays
the D(JC) functions with and without rejection;
the difference in tail intensities is maximum (80%
removal) at the extreme left, falling to about 12%
at the Gaussian centroid; that is the intensity is
decreased not just by overall decrease in height,
but also by a steepening of the left-hand expo-
nential slope. The most interesting point is the dra-
matic improvement in the goodness-of-fit.
The fit also improves for D(2PM) but this is
academic since in each case X~ < 1. As with D(JC)
the exponential slope of the long tail is much in-
creased by rejection but overall the intensity of
the long tail is unchanged, since its peak intensity
increases; correspondingly the short tail's intensity
decreases by - 2 0 % . Thus rejection, while decrea-
sing the overall tail intensity, results in a redistri-
bution of the remaining intensity between the long
and short components in a manner that precludes
the drawing of any physical conclusions.
The main result then is that with rise-time re-
jection, the Jorch-Campbell D function becomes
competitive with that of Phillips and Marlow in
terms of goodness-of-fit.
7. Conclusions
Following on from our previous inter-compari-
son of step functions S, we have presented an ex-
tensive comparison of distortive tail functions D.
Very statisfactory fits were obtained with two
candidates, using spectra with strong tailing from
a small planar Ge(Li) detector. The use of rise-
time rejection to eliminate pulses from regions of
weak field afforded further improvement in the
fits.
The fitting and pre-fitting techniques described
here and in ref. 2 afford very accurate analytic de-
scriptions of peaks from monoenergetic photons.
This finds application in various fields where ac-
curate analytic resolution functions are required
for deconvolution of broadened energy distribu-
tions, e.g. Compton scattering and positron anni-
hilation studies.
This work was supported by the Ontario Depart-
ment of University Affairs and the National Re-
search Council of Canada. We thank R. Gunnink
and G. W. Phillips for very useful correspondence.
References
l) L. A. McNelles and J. L. Campbell, Nucl, Instr. and Meth.
127 (1975) 73.
2) H. H. Jorch and J. L. Campbell, Nucl. Instr. and Meth. 143
(1977) 551.
3) D. C. Robinson, Nucl. Instr. and Meth. 78 (1970) 120.
4) G. W. Phillips and K. W. Marlow, Nucl. Instr. and Meth.
137 (1976) 525.
5) R. Gunnink, Lawrence Livermore Laboratory, Livermore,
California, Report UCRL-74618 (1975).
6) p. R. Bevington, Data reduction and error analysis jbr the
physical sciences (McGraw-Hill, New York, 1969).