Wandy, J. , Zhu, Y., van der Hooft, J. J.J. , Daly, R. , Barrett, M. P. and Rogers, S. (2018) Ms2lda.org: web-based topic modelling for substructure discovery in mass spectrometry. Bioinformatics, 34(2), pp. 317-318. (doi: 10.1093/bioinformatics/btx582) (PMID:28968802) (PMCID:PMC5860206)
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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 visualisations. 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 dataset onto predefined Mass2Motifs. This is accomplished through the web interface or programmatically from our web service.
Item Type: | Articles |
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Status: | Published |
Refereed: | Yes |
Glasgow Author(s) Enlighten ID: | Zhu, Mr Yunfeng and Rogers, Dr Simon and Wandy, Dr Joe and Van Der Hooft, Mr Justin and Barrett, Professor Michael and Daly, Dr Ronan |
Authors: | Wandy, J., Zhu, Y., van der Hooft, J. J.J., Daly, R., Barrett, M. P., and Rogers, S. |
College/School: | College of Medical Veterinary and Life Sciences College of Medical Veterinary and Life Sciences > School of Infection & Immunity College of Science and Engineering > School of Computing Science |
Journal Name: | Bioinformatics |
Publisher: | Oxford University Press |
ISSN: | 1367-4803 |
ISSN (Online): | 1460-2059 |
Published Online: | 14 September 2017 |
Copyright Holders: | Copyright © 2017 The Authors |
First Published: | First published in Bioinformatics 34(2): 317-318 |
Publisher Policy: | Reproduced under a Creative Commons License |
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