mkinfit.RdThis function maximises the likelihood of the observed data using
the Port algorithm nlminb, and the specified initial or fixed
parameters and starting values. In each step of the optimsation, the kinetic
model is solved using the function mkinpredict. The parameters
of the selected error model are fitted simultaneously with the degradation
model parameters, as both of them are arguments of the likelihood function.
Per default, parameters in the kinetic models are internally transformed in order to better satisfy the assumption of a normal distribution of their estimators.
mkinfit(mkinmod, observed, parms.ini = "auto", state.ini = "auto", fixed_parms = NULL, fixed_initials = names(mkinmod$diffs)[-1], from_max_mean = FALSE, solution_type = c("auto", "analytical", "eigen", "deSolve"), method.ode = "lsoda", use_compiled = "auto", control = list(eval.max = 300, iter.max = 200), transform_rates = TRUE, transform_fractions = TRUE, quiet = FALSE, atol = 1e-8, rtol = 1e-10, n.outtimes = 100, error_model = c("const", "obs", "tc"), trace_parms = FALSE, ...)
| mkinmod | A list of class |
|---|---|
| observed | A dataframe with the observed data. The first column called "name" must contain the name of the observed variable for each data point. The second column must contain the times of observation, named "time". The third column must be named "value" and contain the observed values. Zero values in the "value" column will be removed, with a warning, in order to avoid problems with fitting the two-component error model. This is not expected to be a problem, because in general, values of zero are not observed in degradation data, because there is a lower limit of detection. |
| parms.ini | A named vector of initial values for the parameters, including parameters
to be optimised and potentially also fixed parameters as indicated by
It is possible to only specify a subset of the parameters that the model needs. You can use the parameter lists "bparms.ode" from a previously fitted model, which contains the differential equation parameters from this model. This works nicely if the models are nested. An example is given below. |
| state.ini | A named vector of initial values for the state variables of the model. In
case the observed variables are represented by more than one model
variable, the names will differ from the names of the observed variables
(see |
| fixed_parms | The names of parameters that should not be optimised but rather kept at the
values specified in |
| fixed_initials | The names of model variables for which the initial state at time 0 should be excluded from the optimisation. Defaults to all state variables except for the first one. |
| from_max_mean | If this is set to TRUE, and the model has only one observed variable, then data before the time of the maximum observed value (after averaging for each sampling time) are discarded, and this time is subtracted from all remaining time values, so the time of the maximum observed mean value is the new time zero. |
| solution_type | If set to "eigen", the solution of the system of differential equations is
based on the spectral decomposition of the coefficient matrix in cases that
this is possible. If set to "deSolve", a numerical ode solver from package
|
| method.ode | The solution method passed via |
| use_compiled | If set to |
| control | A list of control arguments passed to |
| transform_rates | Boolean specifying if kinetic rate constants should be transformed in the model specification used in the fitting for better compliance with the assumption of normal distribution of the estimator. If TRUE, also alpha and beta parameters of the FOMC model are log-transformed, as well as k1 and k2 rate constants for the DFOP and HS models and the break point tb of the HS model. If FALSE, zero is used as a lower bound for the rates in the optimisation. |
| transform_fractions | Boolean specifying if formation fractions constants should be transformed in the
model specification used in the fitting for better compliance with the
assumption of normal distribution of the estimator. The default (TRUE) is
to do transformations. If TRUE, the g parameter of the DFOP and HS
models are also transformed, as they can also be seen as compositional
data. The transformation used for these transformations is the
|
| quiet | Suppress printing out the current value of the negative log-likelihood after each improvement? |
| atol | Absolute error tolerance, passed to |
| rtol | Absolute error tolerance, passed to |
| n.outtimes | The length of the dataseries that is produced by the model prediction
function |
| error_model | If the error model is "const", a constant standard deviation is assumed. If the error model is "obs", each observed variable is assumed to have its own variance. If the error model is "tc" (two-component error model), a two component error model similar to the one described by Rocke and Lorenzato (1995) is used for setting up the likelihood function. Note that this model deviates from the model by Rocke and Lorenzato, as their model implies that the errors follow a lognormal distribution for large values, not a normal distribution as assumed by this method. |
| trace_parms | Should a trace of the parameter values be listed? |
| … | Further arguments that will be passed on to |
A list with "mkinfit" in the class attribute. A summary can be obtained by
summary.mkinfit.
Plotting methods plot.mkinfit and mkinparplot.
Comparisons of models fitted to the same data can be made using AIC
by virtue of the method logLik.mkinfit.
Fitting of several models to several datasets in a single call to
mmkin.
When using the "IORE" submodel for metabolites, fitting with "transform_rates = TRUE" (the default) often leads to failures of the numerical ODE solver. In this situation it may help to switch off the internal rate transformation.
Rocke, David M. und Lorenzato, Stefan (1995) A two-component model for measurement error in analytical chemistry. Technometrics 37(2), 176-184.
# Use shorthand notation for parent only degradation fit <- mkinfit("FOMC", FOCUS_2006_C, quiet = TRUE) summary(fit)#> mkin version used for fitting: 0.9.49.4 #> R version used for fitting: 3.5.3 #> Date of fit: Wed Apr 10 10:10:01 2019 #> Date of summary: Wed Apr 10 10:10:01 2019 #> #> Equations: #> d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent #> #> Model predictions using solution type analytical #> #> Fitted with method using 221 model solutions performed in 0.508 s #> #> Error model: #> NULL #> #> Starting values for parameters to be optimised: #> value type #> parent_0 85.100000 state #> alpha 1.000000 deparm #> beta 10.000000 deparm #> sigma 1.857444 error #> #> Starting values for the transformed parameters actually optimised: #> value lower upper #> parent_0 85.100000 -Inf Inf #> log_alpha 0.000000 -Inf Inf #> log_beta 2.302585 -Inf Inf #> sigma 1.857444 0 Inf #> #> Fixed parameter values: #> None #> #> Optimised, transformed parameters with symmetric confidence intervals: #> Estimate Std. Error Lower Upper #> parent_0 85.87000 1.8070 81.23000 90.5200 #> log_alpha 0.05192 0.1353 -0.29580 0.3996 #> log_beta 0.65100 0.2287 0.06315 1.2390 #> sigma 1.85700 0.4378 0.73200 2.9830 #> #> Parameter correlation: #> parent_0 log_alpha log_beta sigma #> parent_0 1.000e+00 -1.565e-01 -3.142e-01 -1.313e-07 #> log_alpha -1.565e-01 1.000e+00 9.564e-01 -2.634e-07 #> log_beta -3.142e-01 9.564e-01 1.000e+00 -2.200e-07 #> sigma -1.313e-07 -2.634e-07 -2.200e-07 1.000e+00 #> #> Backtransformed parameters: #> Confidence intervals for internally transformed parameters are asymmetric. #> t-test (unrealistically) based on the assumption of normal distribution #> for estimators of untransformed parameters. #> Estimate t value Pr(>t) Lower Upper #> parent_0 85.870 47.530 3.893e-08 81.2300 90.520 #> alpha 1.053 7.393 3.562e-04 0.7439 1.491 #> beta 1.917 4.373 3.601e-03 1.0650 3.451 #> sigma 1.857 4.243 4.074e-03 0.7320 2.983 #> #> Chi2 error levels in percent: #> err.min n.optim df #> All data 6.657 3 6 #> parent 6.657 3 6 #> #> Estimated disappearance times: #> DT50 DT90 DT50back #> parent 1.785 15.15 4.56 #> #> Data: #> time variable observed predicted residual #> 0 parent 85.1 85.875 -0.7749 #> 1 parent 57.9 55.191 2.7091 #> 3 parent 29.9 31.845 -1.9452 #> 7 parent 14.6 17.012 -2.4124 #> 14 parent 9.7 9.241 0.4590 #> 28 parent 6.6 4.754 1.8460 #> 63 parent 4.0 2.102 1.8977 #> 91 parent 3.9 1.441 2.4590 #> 119 parent 0.6 1.092 -0.4919# One parent compound, one metabolite, both single first order. # Use mkinsub for convenience in model formulation. Pathway to sink included per default. SFO_SFO <- mkinmod( parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO"))#># Fit the model to the FOCUS example dataset D using defaults print(system.time(fit <- mkinfit(SFO_SFO, FOCUS_2006_D, solution_type = "eigen", quiet = TRUE)))#> Warning: Observations with value of zero were removed from the data#> User System verstrichen #> 1.653 0.000 1.653coef(fit)#> NULLendpoints(fit)#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 #> #> $SFORB #> logical(0) #> #> $distimes #> DT50 DT90 #> parent 7.022928 23.32966 #> m1 131.760715 437.69962 #># deSolve is slower when no C compiler (gcc) was available during model generation print(system.time(fit.deSolve <- mkinfit(SFO_SFO, FOCUS_2006_D, solution_type = "deSolve")))#> Warning: Observations with value of zero were removed from the data#> Negative log-likelihood at call 1: 18915.53 #> Negative log-likelihood at call 2: 18915.53 #> Negative log-likelihood at call 6: 11424.02 #> Negative log-likelihood at call 10: 11424 #> Negative log-likelihood at call 13: 2367.052 #> Negative log-likelihood at call 14: 2367.05 #> Negative log-likelihood at call 19: 1314.716 #> Negative log-likelihood at call 22: 1314.714 #> Negative log-likelihood at call 25: 991.8311 #> Negative log-likelihood at call 28: 991.8305 #> Negative log-likelihood at call 30: 893.6462 #> Negative log-likelihood at call 33: 893.6457 #> Negative log-likelihood at call 35: 569.4049 #> Negative log-likelihood at call 38: 569.4047 #> Negative log-likelihood at call 40: 565.0651 #> Negative log-likelihood at call 41: 565.065 #> Negative log-likelihood at call 42: 565.0637 #> Negative log-likelihood at call 45: 428.0188 #> Negative log-likelihood at call 46: 428.0185 #> Negative log-likelihood at call 50: 406.732 #> Negative log-likelihood at call 52: 406.732 #> Negative log-likelihood at call 55: 398.9115 #> Negative log-likelihood at call 57: 398.9113 #> Negative log-likelihood at call 60: 394.5943 #> Negative log-likelihood at call 62: 394.5943 #> Negative log-likelihood at call 66: 385.26 #> Negative log-likelihood at call 67: 385.2599 #> Negative log-likelihood at call 69: 385.2599 #> Negative log-likelihood at call 70: 385.2597 #> Negative log-likelihood at call 71: 374.7604 #> Negative log-likelihood at call 72: 374.7603 #> Negative log-likelihood at call 76: 373.199 #> Negative log-likelihood at call 79: 373.199 #> Negative log-likelihood at call 80: 373.199 #> Negative log-likelihood at call 81: 372.3772 #> Negative log-likelihood at call 84: 372.3772 #> Negative log-likelihood at call 86: 371.2615 #> Negative log-likelihood at call 89: 371.2615 #> Negative log-likelihood at call 90: 371.2615 #> Negative log-likelihood at call 92: 371.2439 #> Negative log-likelihood at call 93: 371.2439 #> Negative log-likelihood at call 94: 371.2439 #> Negative log-likelihood at call 97: 371.2198 #> Negative log-likelihood at call 98: 371.2198 #> Negative log-likelihood at call 102: 371.2174 #> Negative log-likelihood at call 104: 371.2174 #> Negative log-likelihood at call 107: 371.2147 #> Negative log-likelihood at call 110: 371.2147 #> Negative log-likelihood at call 111: 371.2147 #> Negative log-likelihood at call 112: 371.2145 #> Negative log-likelihood at call 113: 371.2145 #> Negative log-likelihood at call 116: 371.2145 #> Negative log-likelihood at call 119: 371.2135 #> Negative log-likelihood at call 121: 371.2135 #> Negative log-likelihood at call 124: 371.2135 #> Negative log-likelihood at call 126: 371.2135 #> Negative log-likelihood at call 127: 371.2135 #> Negative log-likelihood at call 133: 371.2134 #> Negative log-likelihood at call 135: 371.2134 #> Negative log-likelihood at call 138: 371.2134 #> Negative log-likelihood at call 142: 371.2134 #> Negative log-likelihood at call 152: 97.22429 #> Optimisation successfully terminated. #> User System verstrichen #> 1.136 0.000 1.135coef(fit.deSolve)#> NULLendpoints(fit.deSolve)#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 #> #> $SFORB #> logical(0) #> #> $distimes #> DT50 DT90 #> parent 7.022928 23.32966 #> m1 131.760710 437.69961 #># Use stepwise fitting, using optimised parameters from parent only fit, FOMC#># Fit the model to the FOCUS example dataset D using defaults fit.FOMC_SFO <- mkinfit(FOMC_SFO, FOCUS_2006_D, quiet = TRUE)#> Warning: Observations with value of zero were removed from the data# Use starting parameters from parent only FOMC fit fit.FOMC = mkinfit("FOMC", FOCUS_2006_D, quiet = TRUE) fit.FOMC_SFO <- mkinfit(FOMC_SFO, FOCUS_2006_D, quiet = TRUE, parms.ini = fit.FOMC$bparms.ode)#> Warning: Observations with value of zero were removed from the data# Use stepwise fitting, using optimised parameters from parent only fit, SFORB SFORB_SFO <- mkinmod( parent = list(type = "SFORB", to = "m1", sink = TRUE), m1 = list(type = "SFO"))#># Fit the model to the FOCUS example dataset D using defaults fit.SFORB_SFO <- mkinfit(SFORB_SFO, FOCUS_2006_D, quiet = TRUE)#> Warning: Observations with value of zero were removed from the datafit.SFORB_SFO.deSolve <- mkinfit(SFORB_SFO, FOCUS_2006_D, solution_type = "deSolve", quiet = TRUE)#> Warning: Observations with value of zero were removed from the data# Use starting parameters from parent only SFORB fit (not really needed in this case) fit.SFORB = mkinfit("SFORB", FOCUS_2006_D, quiet = TRUE) fit.SFORB_SFO <- mkinfit(SFORB_SFO, FOCUS_2006_D, parms.ini = fit.SFORB$bparms.ode, quiet = TRUE)#> Warning: Observations with value of zero were removed from the data# Weighted fits, including IRLS SFO_SFO.ff <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO"), use_of_ff = "max")#>f.noweight <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, quiet = TRUE)#> Warning: Observations with value of zero were removed from the datasummary(f.noweight)#> mkin version used for fitting: 0.9.49.4 #> R version used for fitting: 3.5.3 #> Date of fit: Wed Apr 10 10:10:17 2019 #> Date of summary: Wed Apr 10 10:10:17 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent #> d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1 #> #> Model predictions using solution type deSolve #> #> Fitted with method using 404 model solutions performed in 1.105 s #> #> Error model: #> NULL #> #> Starting values for parameters to be optimised: #> value type #> parent_0 100.750000 state #> k_parent 0.100000 deparm #> k_m1 0.100100 deparm #> f_parent_to_m1 0.500000 deparm #> sigma 3.125504 error #> #> Starting values for the transformed parameters actually optimised: #> value lower upper #> parent_0 100.750000 -Inf Inf #> log_k_parent -2.302585 -Inf Inf #> log_k_m1 -2.301586 -Inf Inf #> f_parent_ilr_1 0.000000 -Inf Inf #> sigma 3.125504 0 Inf #> #> Fixed parameter values: #> value type #> m1_0 0 state #> #> Optimised, transformed parameters with symmetric confidence intervals: #> Estimate Std. Error Lower Upper #> parent_0 99.60000 1.57000 96.40000 102.8000 #> log_k_parent -2.31600 0.04087 -2.39900 -2.2330 #> log_k_m1 -5.24800 0.13320 -5.51800 -4.9770 #> f_parent_ilr_1 0.04096 0.06312 -0.08746 0.1694 #> sigma 3.12600 0.35850 2.39600 3.8550 #> #> Parameter correlation: #> parent_0 log_k_parent log_k_m1 f_parent_ilr_1 sigma #> parent_0 1.000e+00 5.174e-01 -1.688e-01 -5.471e-01 -5.940e-09 #> log_k_parent 5.174e-01 1.000e+00 -3.263e-01 -5.426e-01 -1.406e-08 #> log_k_m1 -1.688e-01 -3.263e-01 1.000e+00 7.478e-01 -2.306e-08 #> f_parent_ilr_1 -5.471e-01 -5.426e-01 7.478e-01 1.000e+00 -6.664e-09 #> sigma -5.940e-09 -1.406e-08 -2.306e-08 -6.664e-09 1.000e+00 #> #> Backtransformed parameters: #> Confidence intervals for internally transformed parameters are asymmetric. #> t-test (unrealistically) based on the assumption of normal distribution #> for estimators of untransformed parameters. #> Estimate t value Pr(>t) Lower Upper #> parent_0 99.600000 63.430 2.298e-36 96.400000 1.028e+02 #> k_parent 0.098700 24.470 4.955e-23 0.090820 1.073e-01 #> k_m1 0.005261 7.510 6.165e-09 0.004012 6.898e-03 #> f_parent_to_m1 0.514500 23.070 3.104e-22 0.469100 5.596e-01 #> sigma 3.126000 8.718 2.235e-10 2.396000 3.855e+00 #> #> Chi2 error levels in percent: #> err.min n.optim df #> All data 6.398 4 15 #> parent 6.459 2 7 #> m1 4.690 2 8 #> #> Resulting formation fractions: #> ff #> parent_m1 0.5145 #> parent_sink 0.4855 #> #> Estimated disappearance times: #> DT50 DT90 #> parent 7.023 23.33 #> m1 131.761 437.70 #> #> Data: #> time variable observed predicted residual #> 0 parent 99.46 99.59848 -1.385e-01 #> 0 parent 102.04 99.59848 2.442e+00 #> 1 parent 93.50 90.23787 3.262e+00 #> 1 parent 92.50 90.23787 2.262e+00 #> 3 parent 63.23 74.07320 -1.084e+01 #> 3 parent 68.99 74.07320 -5.083e+00 #> 7 parent 52.32 49.91207 2.408e+00 #> 7 parent 55.13 49.91207 5.218e+00 #> 14 parent 27.27 25.01257 2.257e+00 #> 14 parent 26.64 25.01257 1.627e+00 #> 21 parent 11.50 12.53462 -1.035e+00 #> 21 parent 11.64 12.53462 -8.946e-01 #> 35 parent 2.85 3.14787 -2.979e-01 #> 35 parent 2.91 3.14787 -2.379e-01 #> 50 parent 0.69 0.71624 -2.624e-02 #> 50 parent 0.63 0.71624 -8.624e-02 #> 75 parent 0.05 0.06074 -1.074e-02 #> 75 parent 0.06 0.06074 -7.382e-04 #> 1 m1 4.84 4.80296 3.704e-02 #> 1 m1 5.64 4.80296 8.370e-01 #> 3 m1 12.91 13.02400 -1.140e-01 #> 3 m1 12.96 13.02400 -6.400e-02 #> 7 m1 22.97 25.04476 -2.075e+00 #> 7 m1 24.47 25.04476 -5.748e-01 #> 14 m1 41.69 36.69002 5.000e+00 #> 14 m1 33.21 36.69002 -3.480e+00 #> 21 m1 44.37 41.65310 2.717e+00 #> 21 m1 46.44 41.65310 4.787e+00 #> 35 m1 41.22 43.31312 -2.093e+00 #> 35 m1 37.95 43.31312 -5.363e+00 #> 50 m1 41.19 41.21831 -2.831e-02 #> 50 m1 40.01 41.21831 -1.208e+00 #> 75 m1 40.09 36.44703 3.643e+00 #> 75 m1 33.85 36.44703 -2.597e+00 #> 100 m1 31.04 31.98163 -9.416e-01 #> 100 m1 33.13 31.98163 1.148e+00 #> 120 m1 25.15 28.78984 -3.640e+00 #> 120 m1 33.31 28.78984 4.520e+00f.obs <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, error_model = "obs", quiet = TRUE)#> Warning: Observations with value of zero were removed from the datasummary(f.obs)#> mkin version used for fitting: 0.9.49.4 #> R version used for fitting: 3.5.3 #> Date of fit: Wed Apr 10 10:10:19 2019 #> Date of summary: Wed Apr 10 10:10:19 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent #> d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1 #> #> Model predictions using solution type deSolve #> #> Fitted with method using 558 model solutions performed in 1.602 s #> #> Error model: #> NULL #> #> Starting values for parameters to be optimised: #> value type #> parent_0 100.7500 state #> k_parent 0.1000 deparm #> k_m1 0.1001 deparm #> f_parent_to_m1 0.5000 deparm #> sigma_parent 3.0000 error #> sigma_m1 3.0000 error #> #> Starting values for the transformed parameters actually optimised: #> value lower upper #> parent_0 100.750000 -Inf Inf #> log_k_parent -2.302585 -Inf Inf #> log_k_m1 -2.301586 -Inf Inf #> f_parent_ilr_1 0.000000 -Inf Inf #> sigma_parent 3.000000 0 Inf #> sigma_m1 3.000000 0 Inf #> #> Fixed parameter values: #> value type #> m1_0 0 state #> #> Optimised, transformed parameters with symmetric confidence intervals: #> Estimate Std. Error Lower Upper #> parent_0 99.65000 1.70200 96.19000 103.1000 #> log_k_parent -2.31300 0.04376 -2.40200 -2.2240 #> log_k_m1 -5.25000 0.12430 -5.50400 -4.9970 #> f_parent_ilr_1 0.03861 0.06171 -0.08708 0.1643 #> sigma_parent 3.40100 0.56820 2.24400 4.5590 #> sigma_m1 2.85500 0.45240 1.93400 3.7770 #> #> Parameter correlation: #> parent_0 log_k_parent log_k_m1 f_parent_ilr_1 sigma_parent #> parent_0 1.00000 0.51078 -0.19133 -0.59997 0.035671 #> log_k_parent 0.51078 1.00000 -0.37458 -0.59239 0.069834 #> log_k_m1 -0.19133 -0.37458 1.00000 0.74398 -0.026158 #> f_parent_ilr_1 -0.59997 -0.59239 0.74398 1.00000 -0.041369 #> sigma_parent 0.03567 0.06983 -0.02616 -0.04137 1.000000 #> sigma_m1 -0.03385 -0.06627 0.02482 0.03926 -0.004628 #> sigma_m1 #> parent_0 -0.033847 #> log_k_parent -0.066265 #> log_k_m1 0.024822 #> f_parent_ilr_1 0.039256 #> sigma_parent -0.004628 #> sigma_m1 1.000000 #> #> Backtransformed parameters: #> Confidence intervals for internally transformed parameters are asymmetric. #> t-test (unrealistically) based on the assumption of normal distribution #> for estimators of untransformed parameters. #> Estimate t value Pr(>t) Lower Upper #> parent_0 99.650000 58.560 2.004e-34 96.190000 1.031e+02 #> k_parent 0.098970 22.850 1.099e-21 0.090530 1.082e-01 #> k_m1 0.005245 8.046 1.732e-09 0.004072 6.756e-03 #> f_parent_to_m1 0.513600 23.560 4.352e-22 0.469300 5.578e-01 #> sigma_parent 3.401000 5.985 5.662e-07 2.244000 4.559e+00 #> sigma_m1 2.855000 6.311 2.215e-07 1.934000 3.777e+00 #> #> Chi2 error levels in percent: #> err.min n.optim df #> All data 6.398 4 15 #> parent 6.464 2 7 #> m1 4.682 2 8 #> #> Resulting formation fractions: #> ff #> parent_m1 0.5136 #> parent_sink 0.4864 #> #> Estimated disappearance times: #> DT50 DT90 #> parent 7.003 23.26 #> m1 132.154 439.01 #> #> Data: #> time variable observed predicted residual #> 0 parent 99.46 99.65417 -1.942e-01 #> 0 parent 102.04 99.65417 2.386e+00 #> 1 parent 93.50 90.26333 3.237e+00 #> 1 parent 92.50 90.26333 2.237e+00 #> 3 parent 63.23 74.05306 -1.082e+01 #> 3 parent 68.99 74.05306 -5.063e+00 #> 7 parent 52.32 49.84325 2.477e+00 #> 7 parent 55.13 49.84325 5.287e+00 #> 14 parent 27.27 24.92971 2.340e+00 #> 14 parent 26.64 24.92971 1.710e+00 #> 21 parent 11.50 12.46890 -9.689e-01 #> 21 parent 11.64 12.46890 -8.289e-01 #> 35 parent 2.85 3.11925 -2.692e-01 #> 35 parent 2.91 3.11925 -2.092e-01 #> 50 parent 0.69 0.70679 -1.679e-02 #> 50 parent 0.63 0.70679 -7.679e-02 #> 75 parent 0.05 0.05952 -9.523e-03 #> 75 parent 0.06 0.05952 4.772e-04 #> 1 m1 4.84 4.81075 2.925e-02 #> 1 m1 5.64 4.81075 8.292e-01 #> 3 m1 12.91 13.04197 -1.320e-01 #> 3 m1 12.96 13.04197 -8.197e-02 #> 7 m1 22.97 25.06847 -2.098e+00 #> 7 m1 24.47 25.06847 -5.985e-01 #> 14 m1 41.69 36.70308 4.987e+00 #> 14 m1 33.21 36.70308 -3.493e+00 #> 21 m1 44.37 41.65115 2.719e+00 #> 21 m1 46.44 41.65115 4.789e+00 #> 35 m1 41.22 43.29465 -2.075e+00 #> 35 m1 37.95 43.29465 -5.345e+00 #> 50 m1 41.19 41.19948 -9.482e-03 #> 50 m1 40.01 41.19948 -1.189e+00 #> 75 m1 40.09 36.44036 3.650e+00 #> 75 m1 33.85 36.44036 -2.590e+00 #> 100 m1 31.04 31.98774 -9.477e-01 #> 100 m1 33.13 31.98774 1.142e+00 #> 120 m1 25.15 28.80430 -3.654e+00 #> 120 m1 33.31 28.80430 4.506e+00f.tc <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, error_model = "tc", quiet = TRUE)#> Warning: Observations with value of zero were removed from the datasummary(f.tc)#> mkin version used for fitting: 0.9.49.4 #> R version used for fitting: 3.5.3 #> Date of fit: Wed Apr 10 10:10:22 2019 #> Date of summary: Wed Apr 10 10:10:22 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent #> d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1 #> #> Model predictions using solution type deSolve #> #> Fitted with method using 756 model solutions performed in 3.222 s #> #> Error model: #> NULL #> #> Starting values for parameters to be optimised: #> value type #> parent_0 100.7500 state #> k_parent 0.1000 deparm #> k_m1 0.1001 deparm #> f_parent_to_m1 0.5000 deparm #> sigma_low 0.5000 error #> rsd_high 0.0700 error #> #> Starting values for the transformed parameters actually optimised: #> value lower upper #> parent_0 100.750000 -Inf Inf #> log_k_parent -2.302585 -Inf Inf #> log_k_m1 -2.301586 -Inf Inf #> f_parent_ilr_1 0.000000 -Inf Inf #> sigma_low 0.500000 0 Inf #> rsd_high 0.070000 0 Inf #> #> Fixed parameter values: #> value type #> m1_0 0 state #> #> Optimised, transformed parameters with symmetric confidence intervals: #> Estimate Std. Error Lower Upper #> parent_0 100.70000 2.621000 95.400000 106.10000 #> log_k_parent -2.29700 0.008862 -2.315000 -2.27900 #> log_k_m1 -5.26600 0.091310 -5.452000 -5.08000 #> f_parent_ilr_1 0.02374 0.055300 -0.088900 0.13640 #> sigma_low 0.00305 0.004829 -0.006786 0.01289 #> rsd_high 0.07928 0.009418 0.060100 0.09847 #> #> Parameter correlation: #> parent_0 log_k_parent log_k_m1 f_parent_ilr_1 sigma_low rsd_high #> parent_0 1.00000 0.67644 -0.10215 -0.76822 0.14294 -0.08783 #> log_k_parent 0.67644 1.00000 -0.15102 -0.59491 0.34611 -0.08125 #> log_k_m1 -0.10215 -0.15102 1.00000 0.51808 -0.05236 0.01240 #> f_parent_ilr_1 -0.76822 -0.59491 0.51808 1.00000 -0.13900 0.03248 #> sigma_low 0.14294 0.34611 -0.05236 -0.13900 1.00000 -0.16546 #> rsd_high -0.08783 -0.08125 0.01240 0.03248 -0.16546 1.00000 #> #> Backtransformed parameters: #> Confidence intervals for internally transformed parameters are asymmetric. #> t-test (unrealistically) based on the assumption of normal distribution #> for estimators of untransformed parameters. #> Estimate t value Pr(>t) Lower Upper #> parent_0 1.007e+02 38.4300 1.180e-28 95.400000 1.061e+02 #> k_parent 1.006e-01 112.8000 1.718e-43 0.098760 1.024e-01 #> k_m1 5.167e-03 10.9500 1.171e-12 0.004290 6.223e-03 #> f_parent_to_m1 5.084e-01 26.0100 2.146e-23 0.468600 5.481e-01 #> sigma_low 3.050e-03 0.6314 2.661e-01 -0.006786 1.289e-02 #> rsd_high 7.928e-02 8.4170 6.418e-10 0.060100 9.847e-02 #> #> Chi2 error levels in percent: #> err.min n.optim df #> All data 6.475 4 15 #> parent 6.573 2 7 #> m1 4.671 2 8 #> #> Resulting formation fractions: #> ff #> parent_m1 0.5084 #> parent_sink 0.4916 #> #> Estimated disappearance times: #> DT50 DT90 #> parent 6.893 22.9 #> m1 134.156 445.7 #> #> Data: #> time variable observed predicted residual #> 0 parent 99.46 100.73434 -1.274340 #> 0 parent 102.04 100.73434 1.305660 #> 1 parent 93.50 91.09751 2.402486 #> 1 parent 92.50 91.09751 1.402486 #> 3 parent 63.23 74.50141 -11.271410 #> 3 parent 68.99 74.50141 -5.511410 #> 7 parent 52.32 49.82880 2.491200 #> 7 parent 55.13 49.82880 5.301200 #> 14 parent 27.27 24.64809 2.621908 #> 14 parent 26.64 24.64809 1.991908 #> 21 parent 11.50 12.19232 -0.692316 #> 21 parent 11.64 12.19232 -0.552316 #> 35 parent 2.85 2.98327 -0.133266 #> 35 parent 2.91 2.98327 -0.073266 #> 50 parent 0.69 0.66013 0.029874 #> 50 parent 0.63 0.66013 -0.030126 #> 75 parent 0.05 0.05344 -0.003438 #> 75 parent 0.06 0.05344 0.006562 #> 1 m1 4.84 4.88645 -0.046451 #> 1 m1 5.64 4.88645 0.753549 #> 3 m1 12.91 13.22867 -0.318669 #> 3 m1 12.96 13.22867 -0.268669 #> 7 m1 22.97 25.36417 -2.394167 #> 7 m1 24.47 25.36417 -0.894167 #> 14 m1 41.69 37.00974 4.680262 #> 14 m1 33.21 37.00974 -3.799738 #> 21 m1 44.37 41.90133 2.468668 #> 21 m1 46.44 41.90133 4.538668 #> 35 m1 41.22 43.45691 -2.236914 #> 35 m1 37.95 43.45691 -5.506914 #> 50 m1 41.19 41.34199 -0.151986 #> 50 m1 40.01 41.34199 -1.331986 #> 75 m1 40.09 36.61470 3.475295 #> 75 m1 33.85 36.61470 -2.764705 #> 100 m1 31.04 32.20082 -1.160823 #> 100 m1 33.13 32.20082 0.929177 #> 120 m1 25.15 29.04130 -3.891303 #> 120 m1 33.31 29.04130 4.268697