LipidBlast in silico tandem mass spectrometry database for lipid identification
Tobias Kind,Kwang-Hyeon Liu,Kwang-Hyeon Liu,Do Yup Lee,Do Yup Lee,Brian C. DeFelice,John K. Meissen,Oliver Fiehn +7 more
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TLDR
This work provides a freely available computer-generated tandem mass spectral library of 212,516 spectra covering 119,200 compounds from 26 lipid compound classes, including phospholipids, glycerolipid, bacterial lipoglycans and plant glycolipids.Abstract:
Current tandem mass spectral libraries for lipid annotations in metabolomics are limited in size and diversity. We provide a freely available computer-generated tandem mass spectral library of 212,516 spectra covering 119,200 compounds from 26 lipid compound classes, including phospholipids, glycerolipids, bacterial lipoglycans and plant glycolipids. We show platform independence by using tandem mass spectra from 40 different mass spectrometer types including low-resolution and high-resolution instruments.read more
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“Bioinformatics” 특집을 내면서
TL;DR: Assessment of medical technology in the context of commercialization with Bioentrepreneur course, which addresses many issues unique to biomedical products.
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MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis.
Hiroshi Tsugawa,Tomas Cajka,Tobias Kind,Yan Ma,Brendan T. Higgins,Kazutaka Ikeda,Mitsuhiro Kanazawa,Jean S. VanderGheynst,Oliver Fiehn,Masanori Arita +9 more
TL;DR: For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the chemotaxonomic relationships between theAlgal strains.
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Untargeted Metabolomics Strategies-Challenges and Emerging Directions.
TL;DR: This Critical Insight comments on the identification process of LC-MS-based untargeted metabolomics studies—specifically in mammalian systems, focusing on the ability to accurately identify metabolites.
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Searching molecular structure databases with tandem mass spectra using CSI:FingerID.
TL;DR: This work presents CSI:FingerID, which combines fragmentation tree computation and machine learning for searching molecular structure databases using tandem MS data of small molecules, and is shown to improve on the competing methods for computational metabolite identification by a considerable margin.
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Feature-based molecular networking in the GNPS analysis environment.
Louis-Félix Nothias,Louis-Félix Nothias,Daniel Petras,Daniel Petras,Robin Schmid,Kai Dührkop,Johannes Rainer,Abinesh Sarvepalli,Abinesh Sarvepalli,Ivan Protsyuk,Madeleine Ernst,Madeleine Ernst,Madeleine Ernst,Hiroshi Tsugawa,Markus Fleischauer,Fabian Aicheler,Alexander A. Aksenov,Alexander A. Aksenov,Oliver Alka,Pierre-Marie Allard,Aiko Barsch,Xavier Cachet,Andrés Mauricio Caraballo-Rodríguez,Andrés Mauricio Caraballo-Rodríguez,Ricardo Silva,Ricardo Silva,Tam Dang,Tam Dang,Neha Garg,Julia M. Gauglitz,Julia M. Gauglitz,Alexey Gurevich,Giorgis Isaac,Alan K. Jarmusch,Alan K. Jarmusch,Zdeněk Kameník,Kyo Bin Kang,Kyo Bin Kang,Kyo Bin Kang,Nikolas Kessler,Irina Koester,Irina Koester,Ansgar Korf,Audrey Le Gouellec,Marcus Ludwig,Christian Martin H,Laura-Isobel McCall,Jonathan McSayles,Sven W. Meyer,Hosein Mohimani,Mustafa Morsy,Oriane Moyne,Oriane Moyne,Steffen Neumann,Heiko Neuweger,Ngoc Hung Nguyen,Ngoc Hung Nguyen,Mélissa Nothias-Esposito,Mélissa Nothias-Esposito,Julien Paolini,Vanessa V. Phelan,Tomáš Pluskal,Robert A. Quinn,Simon Rogers,Bindesh Shrestha,Anupriya Tripathi,Anupriya Tripathi,Justin J. J. van der Hooft,Justin J. J. van der Hooft,Justin J. J. van der Hooft,Fernando Vargas,Fernando Vargas,Kelly C. Weldon,Kelly C. Weldon,Michael Witting,Heejung Yang,Zheng Zhang,Zheng Zhang,Florian Zubeil,Oliver Kohlbacher,Sebastian Böcker,Theodore Alexandrov,Theodore Alexandrov,Nuno Bandeira,Nuno Bandeira,Mingxun Wang,Mingxun Wang,Pieter C. Dorrestein +87 more
TL;DR: Feature-based molecular networking (FBMN) as discussed by the authors is an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools.
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“Bioinformatics” 특집을 내면서
TL;DR: Assessment of medical technology in the context of commercialization with Bioentrepreneur course, which addresses many issues unique to biomedical products.
Journal ArticleDOI
Target-decoy search strategy for increased confidence in large-scale protein identifications by mass spectrometry
Joshua E. Elias,Steven P. Gygi +1 more
TL;DR: This work clarifies the preferred methodology by addressing four issues based on observed decoy hit frequencies: the major assumptions made with this database search strategy are reasonable, concatenated target-decoy database searches are preferable to separate target and decoydatabase searches, and the theoretical error associated with target-Decoy false positive (FP) rate measurements can be estimated.
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Matthew C. Chambers,Brendan MacLean,Robert Burke,Dario Amodei,Daniel Ruderman,Steffen Neumann,Laurent Gatto,Bernd Fischer,Brian S. Pratt,Jarrett D. Egertson,Katherine Hoff,Darren Kessner,Natalie Tasman,Nicholas J. Shulman,Barbara Frewen,Tahmina A Baker,Mi-Youn Brusniak,Christopher Paulse,David M. Creasy,Lisa Flashner,Kian Kani,Chris Moulding,Sean L. Seymour,Lydia M. Nuwaysir,Brent Lefebvre,Frank E. Kuhlmann,Joe Roark,Paape Rainer,Suckau Detlev,Tina Hemenway,Andreas Huhmer,James I. Langridge,Brian Connolly,Trey Chadick,Krisztina Holly,Josh Eckels,Eric W. Deutsch,Robert L. Moritz,Jonathan E. Katz,David B. Agus,Michael J. MacCoss,David L. Tabb,Parag Mallick,Parag Mallick +43 more
TL;DR: The ProteoWizard Toolkit is developed, a robust set of open-source, software libraries and applications designed to facilitate proteomics research that implements the first-ever, non-commercial, unified data access interface for proteomics, bridging field-standard open formats and all common vendor formats.
Journal ArticleDOI
Lipid extraction by methyl-tert-butyl ether for high-throughput lipidomics
TL;DR: In this paper, the methyl-tert-butyl ether (MTBE) extraction method was used for shotgun profiling of lipid species, and the results showed that the MTBE protocol delivered similar or better recoveries of species of most major lipid classes compared with the "gold-standard" Folch or Bligh and Dyer recipes.
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