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
Typ výsledku
Článek v odborném periodiku
Stát vydavatele
Velká Británie a Severní Irsko
Utajení
není předmětem státního či obchodního tajemství
Označené pro přenos do RIV
Ano
Kód RIV
RIV/00216224:14310/24:00137132
Organizace
Přírodovědecká fakulta – Masarykova univerzita – Repozitář
Klíčová slova anglicky
Library cleaning; Mass spectrometry; Metabolomics; Metadata; Python Package
Návaznosti
LM2023069, projekt VaV. 857560, interní kód Repo.
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 12:29