MSMetaEnhancer: A Python package for mass spectra metadata annotation

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Publikace nespadá pod Pedagogickou fakultu, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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TROJÁK Matej HECHT Helge ČECH Martin PRICE Elliott James

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Journal of Open Source Software
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://doi.org/10.21105/joss.04494
Doi http://dx.doi.org/10.21105/joss.04494
Popis MSMetaEnhancer is a Python software package for the metadata enrichment of records in mass spectral library files commonly used as reference for chemical identification via mass spectrometry. Each record contains spectral information, i.e., peak mass to charge ratio (m/z) and intensities, alongside chemical & structural metadata, e.g., identifiers. The package uses matchms (Huber et al., 2020) for data IO and supports the open, text-based .msp format. It annotates given mass spectra records in the library file by adding missing metadata such as SMILES, InChI, and CAS numbers to the individual entries. The package retrieves the respective information by querying several external databases using existing metadata (e.g., SMILES or CAS number), converting different representations or database identifiers. Multiple databases and services are included, currently supporting the chemical identifier resolver (CIR), chemical translation service (CTS) (Wohlgemuth et al., 2010), ChemIDplus (Tomasulo, 2002), the Integrated Database for Small Molecules (IDSM) (Galgonek & Vondrášek, 2021), PubChem (Kim et al., 2021), and BridgeDb (van Iersel et al., 2010). Additionally, instead of querying external databases, computing the identifiers is also supported (e.g. molecular weight from SMILES).
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