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Wandy, J. , Zhu, Y., van der Hooft, J. J.J. , Daly, R. , Barrett, M. P. and Rogers, S. (2018) 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)

van der Hooft, J. J.J. , Wandy, J. , Young, F., Padmanabhan, S. , Gerasimidis, K. , Burgess, K. E.V., Barrett, M. P. and Rogers, S. (2017) Unsupervised discovery and comparison of structural families across multiple samples in untargeted metabolomics. Analytical Chemistry, 89(14), pp. 7569-7577. (doi: 10.1021/acs.analchem.7b01391) (PMID:28621528) (PMCID:PMC5524435)

van Der Hooft, J. J. J. , Wandy, J. , Barrett, M. P. , Burgess, K. E.V. and Rogers, S. (2016) Topic modeling for untargeted substructure exploration in metabolomics. Proceedings of the National Academy of Sciences of the United States of America, 113(48), pp. 13738-13743. (doi: 10.1073/pnas.1608041113) (PMID:27856765) (PMCID:PMC5137707)

Wandy, J., Daly, R. , Breitling, R. and Rogers, S. (2015) Incorporating peak grouping information for alignment of multiple liquid chromatography-mass spectrometry datasets. Bioinformatics, 31(12), pp. 1999-2006. (doi: 10.1093/bioinformatics/btv072) (PMID:25649621) (PMCID:PMC4760236)

Daly, R. , Rogers, S. , Wandy, J., Jankevics, A., Burgess, K. E.V. and Breitling, R. (2014) MetAssign: probabilistic annotation of metabolites from LC–MS data using a Bayesian clustering approach. Bioinformatics, 30(19), pp. 2764-2771. (doi: 10.1093/bioinformatics/btu370) (PMID:24916385) (PMCID:PMC4173012)

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