Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data

作者: Alexander A. Aksenov , Ivan Laponogov , Zheng Zhang , Sophie L. F. Doran , Ilaria Belluomo

DOI: 10.1038/S41587-020-0700-3

关键词:

摘要: … family level, we propose exploring deconvoluted GC–MS data via molecular networking, a strategy that has been effective for liquid chromatography with tandem mass spectrometry (LC…

参考文章(21)
Hiroshi Tsugawa, Tomas Cajka, Tobias Kind, Yan Ma, Brendan Higgins, Kazutaka Ikeda, Mitsuhiro Kanazawa, Jean VanderGheynst, Oliver Fiehn, Masanori Arita, None, MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis. Nature Methods. ,vol. 12, pp. 523- 526 ,(2015) , 10.1038/NMETH.3393
Lloyd W Sumner, Alexander Amberg, Dave Barrett, Michael H Beale, Richard Beger, Clare A Daykin, Teresa W-M Fan, Oliver Fiehn, Royston Goodacre, Julian L Griffin, Thomas Hankemeier, Nigel Hardy, James Harnly, Richard Higashi, Joachim Kopka, Andrew N Lane, John C Lindon, Philip Marriott, Andrew W Nicholls, Michael D Reily, John J Thaden, Mark R Viant, et al., Proposed minimum reporting standards for chemical analysis Metabolomics. ,vol. 3, pp. 211- 221 ,(2007) , 10.1007/S11306-007-0082-2
Eisuke Chikayama, Takayuki Tohge, Kazuo Shinozaki, Masami Yokota Hirai, Yukihisa Shimada, Kazuki Saito, Tetsuya Sakurai, Kenji Akiyama, Jun Kikuchi, Hiroaki Yuasa, PRIMe: a Web site that assembles tools for metabolomics and transcriptomics. in Silico Biology. ,vol. 8, pp. 339- 345 ,(2008)
Manish Sud, Eoin Fahy, Dawn Cotter, Kenan Azam, Ilango Vadivelu, Charles Burant, Arthur Edison, Oliver Fiehn, Richard Higashi, K. Sreekumaran Nair, Susan Sumner, Shankar Subramaniam, Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools Nucleic Acids Research. ,vol. 44, pp. 463- 470 ,(2016) , 10.1093/NAR/GKV1042
Adam J Carroll, Murray R Badger, A Harvey Millar, None, The MetabolomeExpress Project: enabling web-based processing, analysis and transparent dissemination of GC/MS metabolomics datasets BMC Bioinformatics. ,vol. 11, pp. 376- 376 ,(2010) , 10.1186/1471-2105-11-376
Hisayuki Horai, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, Kenichi Tanaka, Satoshi Tanaka, Ken Aoshima, Yoshiya Oda, Yuji Kakazu, Miyako Kusano, Takayuki Tohge, Fumio Matsuda, Yuji Sawada, Masami Yokota Hirai, Hiroki Nakanishi, Kazutaka Ikeda, Naoshige Akimoto, Takashi Maoka, Hiroki Takahashi, Takeshi Ara, Nozomu Sakurai, Hideyuki Suzuki, Daisuke Shibata, Steffen Neumann, Takashi Iida, Ken Tanaka, Kimito Funatsu, Fumito Matsuura, Tomoyoshi Soga, Ryo Taguchi, Kazuki Saito, Takaaki Nishioka, None, MassBank: a public repository for sharing mass spectral data for life sciences Journal of Mass Spectrometry. ,vol. 45, pp. 703- 714 ,(2010) , 10.1002/JMS.1777
Kirsten Skogerson, Gert Wohlgemuth, Dinesh K Barupal, Oliver Fiehn, The volatile compound BinBase mass spectral database BMC Bioinformatics. ,vol. 12, pp. 321- 321 ,(2011) , 10.1186/1471-2105-12-321
José Manuel Amigo, Thomas Skov, Rasmus Bro, Jordi Coello, Santiago Maspoch, Solving GC-MS problems with PARAFAC2 Trends in Analytical Chemistry. ,vol. 27, pp. 714- 725 ,(2008) , 10.1016/J.TRAC.2008.05.011
Kenneth Haug, Reza M. Salek, Pablo Conesa, Janna Hastings, Paula de Matos, Mark Rijnbeek, Tejasvi Mahendraker, Mark Williams, Steffen Neumann, Philippe Rocca-Serra, Eamonn Maguire, Alejandra González-Beltrán, Susanna-Assunta Sansone, Julian L. Griffin, Christoph Steinbeck, MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data Nucleic Acids Research. ,vol. 41, pp. 781- 786 ,(2013) , 10.1093/NAR/GKS1004
Ralf Tautenhahn, Gary J. Patti, Duane Rinehart, Gary Siuzdak, XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data Analytical Chemistry. ,vol. 84, pp. 5035- 5039 ,(2012) , 10.1021/AC300698C