Ms2lda.org: web-based topic modelling for substructure discovery in mass spectrometry.

ABSTRACT:

Motivation

We recently published MS2LDA, a method for the decomposition of sets of molecular fragment data derived from large metabolomics experiments. To make the method more widely available to the community, here we present ms2lda.org, a web application that allows users to upload their data, run MS2LDA analyses and explore the results through interactive visualizations.

Results

Ms2lda.org takes tandem mass spectrometry data in many standard formats and allows the user to infer the sets of fragment and neutral loss features that co-occur together (Mass2Motifs). As an alternative workflow, the user can also decompose a data set onto predefined Mass2Motifs. This is accomplished through the web interface or programmatically from our web service.

Availability and implement

SUBMITTER: Wandy J 

PROVIDER: S-EPMC5860206 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature