mkin - Kinetic Evaluation of Chemical Degradation Data
Calculation routines based on the FOCUS Kinetics Report (2006, 2014). Includes a function for conveniently defining differential equation models, model solution based on eigenvalues if possible or using numerical solvers. If a C compiler (on windows: 'Rtools') is installed, differential equation models are solved using automatically generated C functions. Heteroscedasticity can be taken into account using variance by variable or two-component error models as described by Ranke and Meinecke (2018) <doi:10.3390/environments6120124>. Hierarchical degradation models can be fitted using nonlinear mixed-effects model packages as a back end as described by Ranke et al. (2021) <doi:10.3390/environments8080071>. Please note that no warranty is implied for correctness of results or fitness for a particular purpose.
Last updated 3 days ago
degradationfocus-kineticskinetic-modelskineticsodeode-model
10 stars 2.42 score 42 dependencies 1 dependentschemCal - Calibration Functions for Analytical Chemistry
Simple functions for plotting linear calibration functions and estimating standard errors for measurements according to the Handbook of Chemometrics and Qualimetrics: Part A by Massart et al. (1997) There are also functions estimating the limit of detection (LOD) and limit of quantification (LOQ). The functions work on model objects from - optionally weighted - linear regression (lm) or robust linear regression ('rlm' from the 'MASS' package).
Last updated 5 days ago
6 stars 2.12 score 0 dependenciesOpenFoodTox - EFSA OpenFoodTox Data Made Accessible as an R Package
Provides convenient access to data extracted from some of the spreadsheet files made available by the chemical hazards database of the European Food Safety Authority (EFSA), accessible via <https://www.efsa.europa.eu/en/data-report/chemical-hazards-database-openfoodtox>.
Last updated 5 days ago
1 stars 1.08 score 29 dependencieschents - Chemical Entities as R Objects
Utilities for dealing with chemical entities and associated data as R objects. If Python and RDKit (> 2015.03) are installed and configured for use with 'reticulate', some basic chemoinformatics functions like the calculation of molecular weight and plotting of chemical structures in R graphics are available.
Last updated 5 days ago
2 stars 0.71 score 45 dependenciespfm - Utilities for Pesticide Fate Modelling
Utilities for simple calculations of predicted environmental concentrations ('PEC' values) and for dealing with data from some FOCUS pesticide fate modelling software packages.
Last updated 5 days ago
1 stars 0.71 score 55 dependencies