RIAssigner: A package for gas chromatographic retention index calculation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F22%3A00135035" target="_blank" >RIV/00216224:14310/22:00135035 - isvavai.cz</a>
Result on the web
<a href="https://joss.theoj.org/papers/10.21105/joss.04337" target="_blank" >https://joss.theoj.org/papers/10.21105/joss.04337</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.21105/joss.04337" target="_blank" >10.21105/joss.04337</a>
Alternative languages
Result language
angličtina
Original language name
RIAssigner: A package for gas chromatographic retention index calculation
Original language description
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).
Czech name
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Czech description
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Classification
Type
J<sub>ost</sub> - Miscellaneous article in a specialist periodical
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Open Source Software
ISSN
2475-9066
e-ISSN
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Volume of the periodical
7
Issue of the periodical within the volume
75
Country of publishing house
US - UNITED STATES
Number of pages
4
Pages from-to
1-4
UT code for WoS article
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EID of the result in the Scopus database
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