Simfit results file: ccyymmdd=20140114, hhmmss=225424

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PACKAGE
PROGRAM
ACTION
MODEL
AUTHOR

:
:
:
:
:

SIMFIT
EXFIT
Wtd. least squares
Sum of 1 to n exponentials
W. G. Bardsley, University of Manchester, U.K.

Analysis no. 1
================
File name
C:\Users\waqas\AppData\Local\Temp\f$dat001.tmp
Data title
Simfit temporary data file: f$dat001.tmp
...
Model fitted is A(n-1){exp[-k(n-1)t] - exp[-k(n)t]} +...+ etc. + C
Parameter starting estimates
A(1) = -3.561E+02
A(2) = 2.808E+02
A(3) = 8.122E+02
A(4) = -8.122E+02
k(1) = 2.963E+01
k(2) = -3.726E+00
k(3) = 3.668E+01
k(4) = 1.642E+01
C = 1.940E+02
WARNING MESSAGE************************************************
Optimisation Method: Levenberg-Marquardt with analytic Jacobian

LMFIT1: Curve fitting may be unsatisfactory due to either:

a) using the wrong mathematical-model/Jacobian for this data

b) using inappropriate starting estimates for this model
c) using noisy, ill-conditioned or numerically exact data
d) using badly scaled data (i.e. units too large/small)
e) using badly chosen data weighting factors
f) using insufficient number of iterations (re-enter ?), or
g) using incorrect tolerance parameters (TOL = 1.000E-04)

WSSQ before fit

= 2.721E+04

WSSQ after fit

= 9.815E+03 (IFAIL = 0)

Percent reduction =

63.93%

OK: The relative error in WSSQ is at most TOL

No. data points

96

No. parameters

Rank of CV matrix =

0 (TOL = 1.000E-09)

ERROR: The covariance matrix is rank deficient

ADVICE: Ignore the parameter standard errors
131 Exponential underflows have occurred
For best-fit 4-exponential function
Parameter Value
Std. error .. 95% Con. Lim. ..
A(1) -1.804E+05 5.07-150 -1.80E+05 -1.80E+05
A(2) 3.804E+05 5.41E+00 3.80E+05 3.80E+05
A(3) 3.898E+05 5.07-150 3.90E+05 3.90E+05
A(4) -3.898E+05 (fixed)
k(1) 4.133E+00 1.16E+03 -2.31E+03 2.32E+03
k(2) 1.107E+00 6.96E-01 -2.76E-01 2.49E+00
k(3) 4.965E+00 1.17E+01 -1.83E+01 2.82E+01
k(4) 4.121E+00 5.28E+02 -1.04E+03 1.05E+03
C -1.999E+05 5.07-150 -2.00E+05 -2.00E+05
Initial time point (A) = 0.000E+00
Final time point (B) = 1.095E-01
Area from t = A to t = B = 2.741E+01
Average over range (A,B) = 2.504E+02
Parameter correlation matrix
0.000
0.000 1.000
0.000 0.000 0.000
0.000 0.547 0.000 1.000
0.000-0.533 0.000-1.000 1.000
0.000 0.552 0.000 1.000-0.999 1.000
0.000-0.547 0.000-1.000 1.000-1.000 1.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Goodness of fit
Analysis of residuals:
SSQ
Est. average % coeff.var.
R-squared, cc(theory,data)^2
Largest Abs.rel.res.
Smallest Abs.rel.res.
Average Abs.rel.res.

= 9.815E+03
=
4.095
= 0.994
= 25.02 %
=
0.10 %
=
5.01 %

p
0.000
0.000
0.000
0.997
0.115
0.672
0.994
0.000

*
*
*
*

Abs.rel.res. in range 10-20 % = 12.50 %

Abs.rel.res. in range 20-40 % =
2.08 %
Abs.rel.res. in range 40-80 % =
0.00 %
Abs.rel.res.
> 80 % =
0.00 %
No. res. < 0 (m)
=
47
No. res. > 0 (n)
=
49
No. runs observed (r)
=
5
P(runs =< r : given m and n) = 0.000
Reject at 1% sig. level
5% lower tail point
=
40
1% lower tail point
=
37
P(runs =< r : given m plus n) = 0.000
P(signs =<least no. observed) = 0.919
Durbin-Watson test statistic = 0.029 <1.5, +ve serial correlation?
Shapiro-Wilks W (wtd. res.) = 0.947
Significance level of W
= 0.001 Reject normality
Akaike AIC (Schwarz SC) stats = 4.602E+02 ( 4.807E+02)
Verdict on goodness of fit: good
Results for relaxation fit
Parameter starting estimates
A(1) = -1.804E+05
A(2) = 3.804E+05
A(3) = 3.898E+05
A(4) = -3.898E+05
k(1) = 4.133E+00
k(2) = 1.107E+00
k(3) = 4.965E+00
k(4) = 4.121E+00
C = 0.000E+00
WARNING MESSAGE************************************************
Optimisation Method: Levenberg-Marquardt with analytic Jacobian

LMFIT1: Curve fitting may be unsatisfactory due to either:

a) using the wrong mathematical-model/Jacobian for this data

b) using inappropriate starting estimates for this model
c) using noisy, ill-conditioned or numerically exact data
d) using badly scaled data (i.e. units too large/small)
e) using badly chosen data weighting factors
f) using insufficient number of iterations (re-enter ?), or
g) using incorrect tolerance parameters (TOL = 1.000E-04)

WSSQ before fit

= 3.836E+12

WSSQ after fit

= 5.290E+03 (IFAIL = 0)

Percent reduction =

100.00%

OK: The relative error in WSSQ is at most TOL

No. data points

96

No. parameters

Rank of CV matrix =

0 (TOL = 1.000E-09)

ERROR: The covariance matrix is rank deficient

ADVICE: Ignore the parameter standard errors
46 Exponential overflows have occurred
For best-fit 4-exponential function
Parameter Value
Std. error .. 95% Con. Lim. ..
A(1) -7.247E+05 5.07-150 -7.25E+05 -7.25E+05
A(2) -2.131E+05 5.07-150 -2.13E+05 -2.13E+05
A(3) 2.873E+05 3.69E+00 2.87E+05 2.87E+05
A(4) 7.766E+05 5.07-150 7.77E+05 7.77E+05
k(1) -5.155E+00 4.55E-01 -6.06E+00 -4.25E+00
k(2) -8.185E+00 5.62E-01 -9.30E+00 -7.07E+00
k(3) -1.422E+00 1.83E-01 -1.79E+00 -1.06E+00
k(4) -6.529E+00 5.11E-01 -7.54E+00 -5.51E+00
C -1.260E+05 5.07-150 -1.26E+05 -1.26E+05
Initial time point (A) = 0.000E+00
Final time point (B) = 1.095E-01
Area from t = A to t = B = 2.746E+01
Average over range (A,B) = 2.508E+02
Parameter correlation matrix
0.000
0.000 0.000
0.000 0.000 1.000
0.000 0.000 0.000 0.000
0.000 0.000 0.580 0.000 1.000
0.000 0.000 0.566 0.000 1.000
0.000 0.000 0.601 0.000 0.999
0.000 0.000 0.573 0.000 1.000
0.000 0.000 0.000 0.000 0.000

1.000
0.998 1.000
1.000 0.999 1.000
0.000 0.000 0.000 0.000

Goodness of fit
Analysis of residuals:
SSQ
Est. average % coeff.var.
R-squared, cc(theory,data)^2
Largest Abs.rel.res.
Smallest Abs.rel.res.
Average Abs.rel.res.
Abs.rel.res. in range 10-20 %
Abs.rel.res. in range 20-40 %
Abs.rel.res. in range 40-80 %
Abs.rel.res.
> 80 %

= 5.290E+03
=
3.024
= 0.997
= 12.51 %
=
0.05 %
=
3.10 %
=
1.04 %
=
0.00 %
=
0.00 %
=
0.00 %

p
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

No. res. < 0 (m)

=
47
No. res. > 0 (n)
=
49
No. runs observed (r)
=
6
P(runs =< r : given m and n) = 0.000
Reject at 1% sig. level
5% lower tail point
=
40
1% lower tail point
=
37
P(runs =< r : given m plus n) = 0.000
P(signs =<least no. observed) = 0.919
Durbin-Watson test statistic = 0.038 <1.5, +ve serial correlation?
Shapiro-Wilks W (wtd. res.) = 0.948
Significance level of W
= 0.001 Reject normality
Akaike AIC (Schwarz SC) stats = 4.029E+02 ( 4.260E+02)
Verdict on goodness of fit: very good
F test results
WSSQ-previous
WSSQ-current
No. parameters-previous
No. parameters-current
No. x-values
Akaike AIC-previous
Akaike AIC-current
Schwarz SC-previous
Schwarz SC-current
Mallows Cp
Num. deg. of freedom
Den. deg. of freedom
F test statistic (FS)
P(F >= FS)
P(F =< FS)
5% upper tail point
1% upper tail point

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

9.815E+03
5.290E+03
8
9
96
4.602E+02
4.029E+02, ER = 2.836E+12
4.807E+02
4.260E+02
8.143E+01, Cp/M1 = 1.018E+01
1
87
7.443E+01
0.0000
1.0000
3.951E+00
6.935E+00

Conclusion based on F test

Reject previous model at 1% significance level
There is strong support for the extra parameters
Tentatively accept the current best fit model
Parameter starting estimates
A(1) = -5.349E+02
A(2) = 2.179E+02
A(3) = -2.420E+02
A(4) = 1.075E+03
A(5) = -1.075E+03
k(1) = 2.570E+02
k(2) = 4.366E+02
k(3) = 8.460E+01
k(4) = 6.353E+01
k(5) = 1.708E+01
C = 6.308E+02
WARNING MESSAGE************************************************
Optimisation Method: Levenberg-Marquardt with analytic Jacobian

LMFIT1: Curve fitting may be unsatisfactory due to either:

a) using the wrong mathematical-model/Jacobian for this data

b) using inappropriate starting estimates for this model
c) using noisy, ill-conditioned or numerically exact data
d) using badly scaled data (i.e. units too large/small)
e) using badly chosen data weighting factors
f) using insufficient number of iterations (re-enter ?), or
g) using incorrect tolerance parameters (TOL = 1.000E-04)

WSSQ before fit

= 3.494E+04

WSSQ after fit

= 8.084E+03 (IFAIL = 0)

Percent reduction =

76.86%

OK: The relative error in WSSQ is at most TOL

No. data points

96

No. parameters

10

Rank of CV matrix =

0 (TOL = 1.000E-09)

ERROR: The covariance matrix is rank deficient

ADVICE: Ignore the parameter standard errors
88 Exponential overflows have occurred
140 Exponential underflows have occurred
For best-fit 5-exponential function
Parameter Value
Std. error .. 95% Con. Lim. ..
A(1) -1.046E+03 5.07-150 -1.05E+03 -1.05E+03
A(2) 1.198E+03 9.05E+05 -1.80E+06 1.80E+06
A(3) -6.097E+02 9.05E+05 -1.80E+06 1.80E+06
A(4) 3.040E+03 3.38E+04 -6.42E+04 7.03E+04
A(5) -3.040E+03 (fixed)
k(1) 1.711E+02 5.43E+04 -1.08E+05 1.08E+05
k(2) 2.093E+02 9.92E+03 -1.95E+04 1.99E+04
k(3) 1.720E+02 1.27E+05 -2.52E+05 2.53E+05
k(4) 4.432E+01 1.04E+02 -1.62E+02 2.51E+02
k(5) 2.997E+01 6.65E+01 -1.02E+02 1.62E+02
C
5.568E+02 9.83E+01 3.61E+02 7.52E+02
Initial time point (A) = 0.000E+00
Final time point (B) = 1.095E-01
Area from t = A to t = B = 2.745E+01
Average over range (A,B) = 2.507E+02

p
0.000
0.999 *
0.999 *
0.929 *
0.997
0.983
0.999
0.671
0.654
0.000

*
*
*
*
*

Parameter correlation matrix

0.000
0.000 1.000
0.000-1.000 1.000
0.000 0.830-0.830 1.000
0.000-0.998 0.998-0.856 1.000
0.000-1.000 1.000-0.819 0.996 1.000
0.000 0.999-0.999 0.851-1.000-0.997 1.000
0.000-0.842 0.842-1.000 0.867 0.831-0.862 1.000
0.000 0.820-0.820 1.000-0.845-0.808 0.840-0.999 1.000
0.000-0.757 0.757-0.987 0.783 0.745-0.778 0.983-0.990 1.000
Goodness of fit
Analysis of residuals:
SSQ = 8.084E+03
Est. average % coeff.var.
=
3.760
R-squared, cc(theory,data)^2 = 0.995
Largest Abs.rel.res.
=
8.51 %
Smallest Abs.rel.res.
=
0.08 %
Average Abs.rel.res.
=
3.71 %
Abs.rel.res. in range 10-20 % =
0.00 %
Abs.rel.res. in range 20-40 % =
0.00 %
Abs.rel.res. in range 40-80 % =
0.00 %
Abs.rel.res.
> 80 % =
0.00 %
No. res. < 0 (m)
=
46
No. res. > 0 (n)
=
50
No. runs observed (r)
=
7
P(runs =< r : given m and n) = 0.000
Reject at 1% sig. level
5% lower tail point
=
40
1% lower tail point
=
37
P(runs =< r : given m plus n) = 0.000
P(signs =<least no. observed) = 0.760
Durbin-Watson test statistic = 0.034 <1.5, +ve serial correlation?
Shapiro-Wilks W (wtd. res.) = 0.948
Significance level of W
= 0.001 Reject normality
Akaike AIC (Schwarz SC) stats = 4.456E+02 ( 4.712E+02)
Verdict on goodness of fit: very good
F test results
WSSQ-previous
WSSQ-current
No. parameters-previous
No. parameters-current
No. x-values
Akaike AIC-previous
Akaike AIC-current
Schwarz SC-previous
Schwarz SC-current
Mallows Cp
Num. deg. of freedom
Den. deg. of freedom
F test statistic (FS)
P(F >= FS)
P(F =< FS)
5% upper tail point
1% upper tail point

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

9.815E+03
8.084E+03
8
10
96
4.602E+02
4.456E+02, ER = 1.503E+03
4.807E+02
4.712E+02
2.442E+01, Cp/M1 = 3.052E+00
2
86
9.210E+00
0.0002
0.9998
3.103E+00
4.861E+00

Conclusion based on F test

Reject previous model at 1% significance level

There is strong support for the extra parameters

Tentatively accept the current best fit model
Results for relaxation fit
Parameter starting estimates
A(1) = -1.046E+03
A(2) = 1.198E+03
A(3) = -6.097E+02
A(4) = 3.040E+03
A(5) = -3.040E+03
k(1) = 1.711E+02
k(2) = 2.093E+02
k(3) = 1.720E+02
k(4) = 4.432E+01
k(5) = 2.997E+01
C = 0.000E+00
WARNING MESSAGE************************************************
Optimisation Method: Levenberg-Marquardt with analytic Jacobian

LMFIT1: Curve fitting may be unsatisfactory due to either:

a) using the wrong mathematical-model/Jacobian for this data

b) using inappropriate starting estimates for this model
c) using noisy, ill-conditioned or numerically exact data
d) using badly scaled data (i.e. units too large/small)
e) using badly chosen data weighting factors
f) using insufficient number of iterations (re-enter ?), or
g) using incorrect tolerance parameters (TOL = 1.000E-04)

WSSQ before fit

= 2.978E+07

WSSQ after fit

= 3.672E+03 (IFAIL = 0)

Percent reduction =

99.99%

OK: The relative error in WSSQ is at most TOL

No. data points

96

No. parameters

11

Rank of CV matrix =

0 (TOL = 1.000E-09)

ERROR: The covariance matrix is rank deficient

ADVICE: Ignore the parameter standard errors
350 Exponential overflows have occurred
268 Exponential underflows have occurred
For best-fit 5-exponential function
Parameter Value
Std. error .. 95% Con. Lim. ..
A(1) -2.773E+04 5.07-150 -2.77E+04 -2.77E+04
A(2) -2.731E+04 5.07-150 -2.73E+04 -2.73E+04
A(3) -2.201E+04 1.34E+07 -2.66E+07 2.65E+07
A(4) 2.454E+04 3.46E+07 -6.87E+07 6.87E+07
A(5) 5.211E+04 2.13E+07 -4.22E+07 4.24E+07
k(1) 8.816E+01 7.81E+04 -1.55E+05 1.55E+05
k(2) 8.810E+01 1.05E+05 -2.09E+05 2.09E+05
k(3) 5.316E+01 2.31E+03 -4.53E+03 4.64E+03
k(4) 1.022E+02 6.92E+03 -1.37E+04 1.39E+04
k(5) 6.759E+01 8.58E+03 -1.70E+04 1.71E+04
C
4.936E+02 1.11E+02 2.74E+02 7.14E+02
Initial time point (A) = 0.000E+00
Final time point (B) = 1.095E-01
Area from t = A to t = B = 2.744E+01
Average over range (A,B) = 2.507E+02

p
0.000
0.000
0.999
0.999
0.998
0.999
0.999
0.982
0.988
0.994
0.000

*
*
*
*
*
*
*
*

Parameter correlation matrix

0.000
0.000 0.000
0.000 0.000 1.000
0.000 0.000-0.997 1.000
0.000 0.000 0.991-0.999 1.000
0.000 0.000 0.941-0.966 0.978 1.000
0.000 0.000-0.961 0.981-0.989-0.998 1.000
0.000 0.000-1.000 0.995-0.989-0.936 0.957 1.000
0.000 0.000 0.994-1.000 1.000 0.972-0.985-0.992 1.000
0.000 0.000 0.999-0.999 0.996 0.955-0.972-0.998 0.998 1.000
0.000 0.000 0.974-0.953 0.937 0.847-0.879-0.977 0.945 0.963 1.000
Goodness of fit
Analysis of residuals:
SSQ
Est. average % coeff.var.
R-squared, cc(theory,data)^2
Largest Abs.rel.res.
Smallest Abs.rel.res.
Average Abs.rel.res.
Abs.rel.res. in range 10-20 %
Abs.rel.res. in range 20-40 %
Abs.rel.res. in range 40-80 %
Abs.rel.res.
> 80 %
No. res. < 0 (m)
No. res. > 0 (n)
No. runs observed (r)
P(runs =< r : given m and n)
5% lower tail point
1% lower tail point
P(runs =< r : given m plus n)
P(signs =<least no. observed)

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

3.672E+03
2.549
0.998
10.25 %
0.06 %
2.85 %
1.04 %
0.00 %
0.00 %
0.00 %
48
48
7
0.000
40
37
0.000
1.000

Reject at 1% sig. level

Durbin-Watson test statistic = 0.070 <1.5, +ve serial correlation?

Shapiro-Wilks W (wtd. res.) = 0.927
Significance level of W
= 0.000 Reject normality
Akaike AIC (Schwarz SC) stats = 3.718E+02 ( 4.001E+02)
Verdict on goodness of fit: very good
F test results
WSSQ-previous
WSSQ-current
No. parameters-previous
No. parameters-current
No. x-values
Akaike AIC-previous
Akaike AIC-current
Schwarz SC-previous
Schwarz SC-current
Mallows Cp
Num. deg. of freedom
Den. deg. of freedom
F test statistic (FS)
P(F >= FS)
P(F =< FS)
5% upper tail point
1% upper tail point

=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=
=

8.084E+03
3.672E+03
10
11
96
4.456E+02
3.718E+02, ER = 1.034E+16
4.712E+02
4.001E+02
1.111E+02, Cp/M1 = 1.111E+01
1
85
1.021E+02
0.0000
1.0000
3.953E+00
6.943E+00

Conclusion based on F test

Reject previous model at 1% significance level
There is strong support for the extra parameters
Tentatively accept the current best fit model
Parameter starting estimates
A(1) = -7.468E+01
A(2) = -1.041E+02
A(3) = -1.930E+03
A(4) = 9.384E+02
A(5) = 5.215E+02
A(6) = -5.215E+02
k(1) = -1.055E+00
k(2) = 8.343E+00
k(3) = 4.039E+00
k(4) = 4.814E+00
k(5) = 2.856E+00
k(6) = 4.038E+00
C = 1.205E+03