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 implementation The website can be found at http://ms2lda.org, while the source code is available at https://github.com/sdrogers/ms2ldaviz under the MIT license. Supplementary information Supplementary data are available at Bioinformatics online.

• Publication year

  2017

• Venue

  Bioinform.

• Publication date

  2017-09-14

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1093/bioinformatics/btx582PMID 28968802PMCID 5860206
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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