@article{c1b9bad3969844529b94762d2de87bff,
title = "Mass spectrometry-based metabolomics: a guide for annotation, quantification and best reporting practices",
abstract = "Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics-derived data.",
author = "Saleh Alseekh and Asaph Aharoni and Yariv Brotman and K{\'e}vin Contrepois and John D{\textquoteright}Auria and Jan Ewald and {C. Ewald}, Jennifer and Fraser, {Paul D.} and Patrick Giavalisco and Hall, {Robert D.} and Matthias Heinemann and Hannes Link and Jie Luo and Steffen Neumann and Jens Nielsen and {Perez de Souza}, Leonardo and Kazuki Saito and Uwe Sauer and Schroeder, {Frank C.} and Stefan Schuster and Gary Siuzdak and Aleksandra Skirycz and Sumner, {Lloyd W.} and Snyder, {Michael P.} and Huiru Tang and Takayuki Tohge and Yulan Wang and Weiwei Wen and Si Wu and Guowang Xu and Nicola Zamboni and Fernie, {Alisdair R.}",
note = "Funding Information: A.R.F. and S.A. are supported by the European Union{\textquoteright}s Horizon 2020 research and innovation program, under PlantaSYST (SGA-CSA no. 739582 under FPA no. 664620). J.E. and S.S. were supported by German Research Foundation (DFG) grant numbers 210879364 and 239748522. P.D.F. is grateful for funding from the CGIAR Research Program on Roots, Tubers and Bananas (RTB) and is supported by CGIAR Fund Donors and the Biotechnology and Biological Sciences Research Council OPTICAR Project (project BB/P001742/1). R.D.H. acknowledges receipt of the Nils Foss Food Excellence Prize, which funded his time spent on this initiative. W.W. is supported by the Huazhong Agricultural University Scientific & Technological Self-Innovation Foundation (program no. 2017RC002). K.C. and M.P.S. are supported by the NIH under grant numbers 5U54HG010426-03 and 1U2CCA233311-01. H.T. acknowledges financial support from the Shanghai Municipal Science and Technology Major Project (2017SHZDZX01) and the National Natural Science Foundation of China (31821002). G.X. is supported by the National Natural Science Foundation of China (21934006). T.T. was supported by JSPS KAKENHI grants-in-aid (19H03249 and 19K06723). G.S. is supported by the NIH under grant number R35GM130385. Publisher Copyright: {\textcopyright} 2021, Springer Nature America, Inc.",
year = "2021",
month = jul,
day = "1",
doi = "10.1038/s41592-021-01197-1",
language = "English",
volume = "18",
pages = "747--756",
journal = "Nature Methods",
issn = "1548-7091",
publisher = "Nature Publishing Group",
number = "7",
}