Journal ArticleDOI
METLIN: a metabolite mass spectral database.
Colin A. Smith,Grace O'Maille,Elizabeth J. Want,Chuan Qin,Sunia A. Trauger,Theodore R. Brandon,Darlene E. Custodio,Ruben Abagyan,Gary Siuzdak +8 more
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TLDR
METLIN includes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrumetry (MS/MS) Spectra, and LC/MS data.Abstract:
Endogenous metabolites have gained increasing interest over the past 5 years largely for their implications in diagnostic and pharmaceutical biomarker discovery. METLIN (http://metlin.scripps.edu), a freely accessible web-based data repository, has been developed to assist in a broad array of metabolite research and to facilitate metabolite identification through mass analysis. METLINincludes an annotated list of known metabolite structural information that is easily cross-correlated with its catalogue of high-resolution Fourier transform mass spectrometry (FTMS) spectra, tandem mass spectrometry (MS/MS) spectra, and LC/MS data.read more
Citations
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MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data
TL;DR: A new generation of a popular open-source data processing toolbox, MZmine 2 is introduced, suitable for processing large batches of data and has been applied to both targeted and non-targeted metabolomic analyses.
Journal ArticleDOI
MetaboAnalyst 4.0: towards more transparent and integrative metabolomics analysis.
Jasmine Chong,Othman Soufan,Carin Li,Iurie Caraus,Shuzhao Li,Guillaume Bourque,David S. Wishart,Jianguo Xia +7 more
TL;DR: The user interface of MetaboAnalyst 4.0 has been reengineered to provide a more modern look and feel, as well as to give more space and flexibility to introduce new functions.
Journal ArticleDOI
HMDB: The human metabolome database
David S. Wishart,Dan Tzur,Craig Knox,Roman Eisner,An Chi Guo,Nelson Young,Dean Cheng,Kevin Jewell,David Arndt,Summit Sawhney,Chris Fung,Lisa Nikolai,Michael J. Lewis,Marie-Aude Coutouly,Ian D. Forsythe,Peter Tang,Savita Shrivastava,Kevin Jeroncic,Paul Stothard,Godwin Amegbey,David Block,David Hau,James Wagner,Jessica Miniaci,Melisa Clements,Mulu Gebremedhin,Natalie Guo,Ying Wen Zhang,Gavin E. Duggan,Glen D. MacInnis,Alim M. Weljie,Reza Dowlatabadi,Fiona Bamforth,Derrick L. J. Clive,Russell Greiner,Liang Li,Thomas J. Marrie,Brian D. Sykes,Hans J. Vogel,Lori M.M. Querengesser +39 more
TL;DR: The Human Metabolome Database is designed to address the broad needs of biochemists, clinical chemists, physicians, medical geneticists, nutritionists and members of the metabolomics community.
Journal ArticleDOI
HMDB 3.0—The Human Metabolome Database in 2013
David S. Wishart,Timothy Jewison,An Chi Guo,Michael Wilson,Craig Knox,Yifeng Liu,Yannick Djoumbou,Rupasri Mandal,Farid Aziat,Edison Dong,Souhaila Bouatra,Igor Sinelnikov,David Arndt,Jianguo Xia,Philip Liu,Faizath S. Yallou,Trent C. Bjorndahl,Rolando Perez-Pineiro,Roman Eisner,Felicity Allen,Vanessa Neveu,Russell Greiner,Augustin Scalbert +22 more
TL;DR: New database visualization tools and new data content have been added or enhanced to the HMDB, which includes better spectral viewing tools, more powerful chemical substructure searches, an improved chemical taxonomy and better, more interactive pathway maps.
Journal ArticleDOI
HMDB 4.0: the human metabolome database for 2018.
David S. Wishart,Yannick Djoumbou Feunang,Ana Marcu,An Chi Guo,Kevin Y. H. Liang,Rosa Vázquez-Fresno,Tanvir Sajed,Daniel Johnson,Carin Li,Naama Karu,Zinat Sayeeda,Elvis J. Lo,Nazanin Assempour,Mark V. Berjanskii,Sandeep Singhal,David Arndt,Yongjie Liang,Hasan Badran,Jason R. Grant,Arnau Serra-Cayuela,Yifeng Liu,Rupa Mandal,Vanessa Neveu,Allison Pon,Craig Knox,Michael Wilson,Claudine Manach,Augustin Scalbert +27 more
TL;DR: This year's update to the HMDB, HMDB 4.0, represents the most significant upgrade to the database in its history and should greatly enhance its ease of use and its potential applications in nutrition, biochemistry, clinical chemistry, clinical genetics, medicine, and metabolomics science.
References
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