Homologue series detection and management in LC-MS data with homologueDiscoverer.
Bioinformatics
; 38(22): 5139-5140, 2022 11 15.
Article
in En
| MEDLINE
| ID: mdl-36165687
ABSTRACT
SUMMARY:
Untargeted metabolomics data analysis is highly labour intensive and can be severely frustrated by both experimental noise and redundant features. Homologous polymer series is a particular case of features that can either represent large numbers of noise features or alternatively represent features of interest with large peak redundancy. Here, we present homologueDiscoverer, an R package that allows for the targeted and untargeted detection of homologue series as well as their evaluation and management using interactive plots and simple local database functionalities. AVAILABILITY AND IMPLEMENTATION homologueDiscoverer is freely available at GitHub https//github.com/kevinmildau/homologueDiscoverer. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Software
/
Tandem Mass Spectrometry
Type of study:
Diagnostic_studies
Language:
En
Journal:
Bioinformatics
Journal subject:
INFORMATICA MEDICA
Year:
2022
Type:
Article
Affiliation country:
Austria