metabodecon - Deconvolution and Alignment of 1d NMR Spectra

A framework for deconvolution, alignment and postprocessing of 1-dimensional (1d) nuclear magnetic resonance (NMR) spectra, resulting in a data matrix of aligned signal integrals. The deconvolution part uses the algorithm described in Koh et al. (2009) <doi:10.1016/j.jmr.2009.09.003>. The alignment part is based on functions from the 'speaq' package, described in Beirnaert et al. (2018) <doi:10.1371/journal.pcbi.1006018> and Vu et al. (2011) <doi:10.1186/1471-2105-12-405>. A detailed description and evaluation of an early version of the package, 'MetaboDecon1D v0.2.2', can be found in Haeckl et al. (2021) <doi:10.3390/metabo11070452>.

Last updated 1 months ago

nmrdeconvolution

3.60 score 2 stars 2 scripts

FastRet - Retention Time Prediction in Liquid Chromatography

A framework for predicting retention times in liquid chromatography. Users can train custom models for specific chromatography columns, predict retention times using existing models, or adjust existing models to account for altered experimental conditions. The provided functionalities can be accessed either via the R console or via a graphical user interface. Related work: Bonini et al. (2020) <doi:10.1021/acs.analchem.9b05765>.

Last updated 12 days ago

retentiontimechromotographylc-msdata-sciencelcmsopenjdk

3.48 score 4 scripts 9 downloads

toscutil - Utility Functions

Base R sometimes requires verbose statements for simple, often recurring tasks, such as printing text without trailing space, ending with newline. This package aims at providing shorthands for such tasks.

Last updated 7 months ago

3.48 score 1 stars 1 dependents 1 scripts 256 downloads

toscmask - Improved Versions of Base Functions

Operators and functions provided by base R sometimes lack some features found in other programming languages, such as the ability to concatenate strings using + or to repeat strings using *. This package aims at providing such functionality without breaking existing code, i.e., only statements, that would throw errors in pure base R are patched.

Last updated 3 years ago

2.70 score 1 stars 145 downloads