J 2024

Reproducible MS/MS library cleaning pipeline in matchms

DE JONGE, Niek F.; Helge HECHT; Michael STROBEL; Mingxun WANG; Justin J. J. VAN DER HOOFT et al.

Základní údaje

Originální název

Reproducible MS/MS library cleaning pipeline in matchms

Autoři

DE JONGE, Niek F.; Helge HECHT; Michael STROBEL; Mingxun WANG; Justin J. J. VAN DER HOOFT a Florian HUBER

Vydání

JOURNAL OF CHEMINFORMATICS, ENGLAND, BMC, 2024, 1758-2946

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00137132

Organizace

Přírodovědecká fakulta – Masarykova univerzita – Repozitář

DOI

https://doi.org/10.1186/s13321-024-00878-1

UT WoS

001281138800003

EID Scopus

2-s2.0-85200001154

Klíčová slova anglicky

Library cleaning; Mass spectrometry; Metabolomics; Metadata; Python Package

Návaznosti

LM2023069, projekt VaV. 857560, interní kód Repo.
Změněno: 6. 6. 2025 00:50, RNDr. Daniel Jakubík

Anotace

V originále

Mass spectral libraries have proven to be essential for mass spectrum annotation, both for library matching and training new machine learning algorithms. A key step in training machine learning models is the availability of high-quality training data. Public libraries of mass spectrometry data that are open to user submission often suffer from limited metadata curation and harmonization. The resulting variability in data quality makes training of machine learning models challenging. Here we present a library cleaning pipeline designed for cleaning tandem mass spectrometry library data. The pipeline is designed with ease of use, flexibility, and reproducibility as leading principles.Scientific contributionThis pipeline will result in cleaner public mass spectral libraries that will improve library searching and the quality of machine-learning training datasets in mass spectrometry. This pipeline builds on previous work by adding new functionality for curating and correcting annotated libraries, by validating structure annotations. Due to the high quality of our software, the reproducibility, and improved logging, we think our new pipeline has the potential to become the standard in the field for cleaning tandem mass spectrometry libraries.
Zobrazeno: 3. 5. 2026 10:27