RIAssigner: A package for gas chromatographic retention index calculation
| Autoři | |
|---|---|
| Rok publikování | 2022 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Journal of Open Source Software |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | Article |
| Doi | http://dx.doi.org/10.21105/joss.04337 |
| Klíčová slova | gas chromatography; retention index; analytical chemistry |
| Přiložené soubory | |
| Popis | RIAssigner is a software package for the computation of gas chromatographic (GC) retention indices (RI). The package uses matchms (Huber et al., 2020) and pandas (The pandas development team, 2020) for data I/O and supports the .msp as well as tabular (.csv & .tsv) formats, among others. It supports multiple keywords identifying the retention time (RT) and RI information and handling SI units for RT. The RI can be computed using non-isothermal Kováts retention-indexing (from temperature programming, using the definition of van Den Dool & Kratz (1963)) or cubic spline interpolation (Halang et al., 1978) based on a reference dataset containing RT & RI. The MIT-licensed package is hosted via bioconda (Grüning et al., 2018) and is also accessible to users as a Galaxy tool (Jalili et al., 2020; Spectrometric Data Processing and Analysis & Institute of Computer Science, 2022). |
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