metaXCMS

• G. Patti, R. Tautenhahn, G. Siuzdak. Meta-analysis of untargeted metabolomic data from multiple profiling experiments. Nature Protocols, 2012. [DOI]




• R. Tautenhahn, G. J. Patti, E. Kalisiak, T. Miyamoto, M. Schmidt, Y.L. Fan, J. McBee, N.S. Baliga, G. Siuzdak. metaXCMS: Second-Order Analysis of Untargeted Metabolomics Data. Analytical Chemistry, 2010. [DOI]

XCMS

• R. Tautenhahn, C. Böttcher, S. Neumann. Highly sensitive feature detection for high resolution LC/MS. BMC Bioinformatics, 2008. [PDF]




• C.A. Smith, E.J. Want, G.C. Tong, R. Abagyan, and G. Siuzdak. XCMS: Processing Mass Spectrometry Data for Metabolite Profiling Using Nonlinear Peak Alignment, Matching, and Identification. Analytical Chemistry, 2006. [DOI]




• C.A. Smith, E.J. Want, G.C. Tong, A. Saghatelian, B.F. Cravatt, R. Abagyan, and G. Siuzdak. Metlin XCMS: Global metabolite profiling incorporating LC/MS filtering, peak detection, and novel non-linear retention time alignment with open-source software. 53rd ASMS Conference on Mass Spectrometry, June 2005, San Antonio Texas. [PDF]




• H.P. Benton, D.M. Wong, S.A. Trager, G. Siuzdak. XCMS2: Processing Tandem Mass Spectrometry Data for Metabolite Identification and Structural Characterization. Analytical Chemistry, 2008, [DOI]

METLIN

• C.A. Smith, G. O'Maille, E.J. Want, C. Qin, S.A. Trauger, T.R. Brandon, D.E. Custodio, R. Abagyan, G. Siuzdak. METLIN: A Metabolite Mass Spectral Database Therapeutic Drug Monitoring, 2005. [PDF]