Ontology highlight
ABSTRACT:
SUBMITTER: Tikunov YM
PROVIDER: S-EPMC3397229 | biostudies-other | 2012 Aug
REPOSITORIES: biostudies-other
Tikunov Y M YM Laptenok S S Hall R D RD Bovy A A de Vos R C H RC
Metabolomics : Official journal of the Metabolomic Society 20111015 4
Mass peak alignment (ion-wise alignment) has recently become a popular method for unsupervised data analysis in untargeted metabolic profiling. Here we present MSClust-a software tool for analysis GC-MS and LC-MS datasets derived from untargeted profiling. MSClust performs data reduction using unsupervised clustering and extraction of putative metabolite mass spectra from ion-wise chromatographic alignment data. The algorithm is based on the subtractive fuzzy clustering method that allows unsupe ...[more]