{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,11]],"date-time":"2026-07-11T12:11:46Z","timestamp":1783771906279,"version":"3.55.0"},"publisher-location":"Cham","reference-count":164,"publisher":"Springer Nature Switzerland","isbn-type":[{"value":"9783032121653","type":"print"},{"value":"9783032121660","type":"electronic"}],"license":[{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026]]},"DOI":"10.1007\/978-3-032-12166-0_19","type":"book-chapter","created":{"date-parts":[[2026,7,11]],"date-time":"2026-07-11T11:15:10Z","timestamp":1783768510000},"page":"525-554","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Mass Spectrometry as a Tool for Metabolomics in Cancer"],"prefix":"10.1007","author":[{"given":"Jo\u00e3o S.","family":"Patr\u00edcio","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana C. L.","family":"Guerreiro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paulo A.","family":"Gameiro","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Judit","family":"Morello","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,7,12]]},"reference":[{"issue":"1\u20132","key":"19_CR1","doi-asserted-by":"publisher","first-page":"69","DOI":"10.1016\/j.chemolab.2006.04.021","volume":"84","author":"E Anderssen","year":"2006","unstructured":"Anderssen E, Dyrstad K, Westad F, Martens H (2006) Reducing over-optimism in variable selection by cross-model validation. Chemom Intell Lab Syst 84(1\u20132):69\u201374. https:\/\/doi.org\/10.1016\/j.chemolab.2006.04.021","journal-title":"Chemom Intell Lab Syst"},{"issue":"4","key":"19_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s12276-018-0060-y","volume":"50","author":"MR Antoniewicz","year":"2018","unstructured":"Antoniewicz MR (2018) A guide to (13)C metabolic flux analysis for the cancer biologist. Exp Mol Med 50(4):1\u201313. https:\/\/doi.org\/10.1038\/s12276-018-0060-y","journal-title":"Exp Mol Med"},{"issue":"8","key":"19_CR3","doi-asserted-by":"publisher","first-page":"1964","DOI":"10.1021\/jasms.0c00425","volume":"32","author":"T Baba","year":"2021","unstructured":"Baba T, Ryumin P, Duchoslav E, Chen K, Chelur A, Loyd B, Chernushevich I (2021) Dissociation of biomolecules by an intense low-energy electron beam in a high sensitivity time-of-flight mass spectrometer. J Am Soc Mass Spectrom 32(8):1964\u20131975. https:\/\/doi.org\/10.1021\/jasms.0c00425","journal-title":"J Am Soc Mass Spectrom"},{"issue":"10","key":"19_CR4","doi-asserted-by":"publisher","first-page":"1232","DOI":"10.1038\/s42255-022-00645-2","volume":"4","author":"L Bar-Peled","year":"2022","unstructured":"Bar-Peled L, Kory N (2022) Principles and functions of metabolic compartmentalization. Nature Metab 4(10):1232\u20131244. https:\/\/doi.org\/10.1038\/s42255-022-00645-2","journal-title":"Nature Metab"},{"issue":"1","key":"19_CR5","doi-asserted-by":"publisher","first-page":"303","DOI":"10.1073\/pnas.1816656115","volume":"116","author":"EC Bayraktar","year":"2019","unstructured":"Bayraktar EC, Baudrier L, \u00d6zerdem C, Lewis CA, Chan SH, Kunchok T, Abu-Remaileh M, Cangelosi AL, Sabatini DM, Birsoy K, Chen WW (2019) MITO-Tag mice enable rapid isolation and multimodal profiling of mitochondria from specific cell types in vivo. Proc Natl Acad Sci USA 116(1):303\u2013312. https:\/\/doi.org\/10.1073\/pnas.1816656115","journal-title":"Proc Natl Acad Sci USA"},{"issue":"7","key":"19_CR6","doi-asserted-by":"publisher","first-page":"2014","DOI":"10.1074\/mcp.M114.047407","volume":"14","author":"S Beck","year":"2015","unstructured":"Beck S, Michalski A, Raether O, Lubeck M, Kaspar S, Goedecke N, Baessmann C, Hornburg D, Meier F, Paron I, Kulak NA, Cox J, Mann M (2015) The impact II, a very high-resolution quadrupole time-of-flight instrument (QTOF) for deep shotgun proteomics. Mol Cell Proteomics 14(7):2014\u20132029. https:\/\/doi.org\/10.1074\/mcp.M114.047407","journal-title":"Mol Cell Proteomics"},{"issue":"11","key":"19_CR7","doi-asserted-by":"publisher","first-page":"1967","DOI":"10.1039\/D1NP00023C","volume":"38","author":"MA Beniddir","year":"2021","unstructured":"Beniddir MA, Kang K, Bin, Genta-Jouve G, Huber F, Rogers S, van der Hooft JJJ (2021) Advances in decomposing complex metabolite mixtures using substructure- and network-based computational metabolomics approaches. Nat Prod Rep 38(11):1967\u20131993. https:\/\/doi.org\/10.1039\/D1NP00023C","journal-title":"Nat Prod Rep"},{"issue":"16","key":"19_CR8","doi-asserted-by":"publisher","first-page":"6382","DOI":"10.1021\/ac800795f","volume":"80","author":"HP Benton","year":"2008","unstructured":"Benton HP, Wong DM, Trauger SA, Siuzdak G (2008) XCMS 2\u202f: Processing tandem mass spectrometry data for metabolite identification and structural characterization. Anal Chem 80(16):6382\u20136389. https:\/\/doi.org\/10.1021\/ac800795f","journal-title":"Anal Chem"},{"key":"19_CR9","doi-asserted-by":"publisher","unstructured":"van den Berg RA, Hoefsloot HCJ, Westerhuis JA, Smilde AK, van der Werf MJ (2006) Centering, scaling, and transformations: improving the biological information content of metabolomics data. BMC Genomics 7. https:\/\/doi.org\/10.1186\/1471-2164-7-142","DOI":"10.1186\/1471-2164-7-142"},{"issue":"5","key":"19_CR10","doi-asserted-by":"publisher","first-page":"471","DOI":"10.1097\/MCO.0000000000000206","volume":"18","author":"K Bingol","year":"2015","unstructured":"Bingol K, Br\u00fcschweiler R (2015) Two elephants in the room: new hybrid nuclear magnetic resonance and mass spectrometry approaches for metabolomics. Curr Opin Clin Nutr Metab Care 18(5):471. https:\/\/doi.org\/10.1097\/MCO.0000000000000206","journal-title":"Curr Opin Clin Nutr Metab Care"},{"key":"19_CR11","doi-asserted-by":"publisher","unstructured":"Bla\u017eenovi\u0107 I, Kind T, Torba\u0161inovi\u0107 H, Obrenovi\u0107 S, Mehta SS, Tsugawa H, Wermuth T, Schauer N, Jahn M, Biedendieck R, Jahn D, Fiehn O (2017) Comprehensive comparison of in silico MS\/MS fragmentation tools of the CASMI contest: Database boosting is needed to achieve 93% accuracy. J Cheminf 9(1) https:\/\/doi.org\/10.1186\/s13321-017-0219-x","DOI":"10.1186\/s13321-017-0219-x"},{"issue":"6","key":"19_CR12","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-018-1367-3","volume":"14","author":"D Broadhurst","year":"2018","unstructured":"Broadhurst D, Goodacre R, Reinke SN, Kuligowski J, Wilson ID, Lewis MR, Dunn WB (2018) Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies. Metabolomics 14(6):72. https:\/\/doi.org\/10.1007\/s11306-018-1367-3","journal-title":"Metabolomics"},{"issue":"4","key":"19_CR13","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1007\/s11306-006-0037-z","volume":"2","author":"DI Broadhurst","year":"2007","unstructured":"Broadhurst DI, Kell DB (2007) Statistical strategies for avoiding false discoveries in metabolomics and related experiments. Metabolomics 2(4):171\u2013196. https:\/\/doi.org\/10.1007\/s11306-006-0037-z","journal-title":"Metabolomics"},{"issue":"1","key":"19_CR14","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/0165-9936(94)85057-7","volume":"13","author":"AP Bruins","year":"1994","unstructured":"Bruins AP (1994) Atmospheric-pressure-ionization mass spectrometry. TrAC Trends Anal Chem 13(1):37\u201343. https:\/\/doi.org\/10.1016\/0165-9936(94)85057-7","journal-title":"TrAC Trends Anal Chem"},{"key":"19_CR15","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1016\/j.copbio.2015.02.003","volume":"34","author":"JM Buescher","year":"2015","unstructured":"Buescher JM, Antoniewicz MR, Boros LG, Burgess SC, Brunengraber H, Clish CB, DeBerardinis RJ, Feron O, Frezza C, Ghesquiere B, Gottlieb E, Hiller K, Jones RG, Kamphorst JJ, Kibbey RG, Kimmelman AC, Locasale JW, Lunt SY, Maddocks OD, Fendt SM (2015) A roadmap for interpreting (13)C metabolite labeling patterns from cells. Curr Opin Biotechnol 34:189\u2013201. https:\/\/doi.org\/10.1016\/j.copbio.2015.02.003","journal-title":"Curr Opin Biotechnol"},{"issue":"9","key":"19_CR16","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1038\/s42255-024-01118-4","volume":"6","author":"E Buglakova","year":"2024","unstructured":"Buglakova E, Ekel\u00f6f M, Schwaiger-Haber M, Schlicker L, Molenaar MR, Shahraz M, Stuart L, Eisenbarth A, Hilsenstein V, Patti GJ, Schulze A, Snaebjornsson MT, Alexandrov T (2024) Spatial single-cell isotope tracing reveals heterogeneity of de novo fatty acid synthesis in cancer. Nat Metab 6(9):1695\u20131711. https:\/\/doi.org\/10.1038\/s42255-024-01118-4","journal-title":"Nat Metab"},{"key":"19_CR17","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1016\/j.freeradbiomed.2019.11.028","volume":"147","author":"N Burger","year":"2020","unstructured":"Burger N, Logan A, Prime TA, Mottahedin A, Caldwell ST, Krieg T, Hartley RC, James AM, Murphy MP (2020) A sensitive mass spectrometric assay for mitochondrial CoQ pool redox state in vivo. Free Radic Biol Med 147:37\u201347. https:\/\/doi.org\/10.1016\/j.freeradbiomed.2019.11.028","journal-title":"Free Radic Biol Med"},{"issue":"10","key":"19_CR18","doi-asserted-by":"publisher","first-page":"2265","DOI":"10.1039\/c4an00094c","volume":"139","author":"C Bylda","year":"2014","unstructured":"Bylda C, Thiele R, Kobold U, Volmer DA (2014) Recent advances in sample preparation techniques to overcome difficulties encountered during quantitative analysis of small molecules from biofluids using LC-MS\/MS. Analyst 139(10):2265\u20132276. https:\/\/doi.org\/10.1039\/c4an00094c","journal-title":"Analyst"},{"key":"19_CR19","doi-asserted-by":"publisher","first-page":"339023","DOI":"10.1016\/j.aca.2021.339023","volume":"1184","author":"M Cabruja","year":"2021","unstructured":"Cabruja M, Priotti J, Domizi P, Papsdorf K, Kroetz DL, Brunet A, Contrepois K, Snyder MP (2021) In-depth triacylglycerol profiling using MS3 Q-Trap mass spectrometry. Anal Chim Acta 1184:339023. https:\/\/doi.org\/10.1016\/j.aca.2021.339023","journal-title":"Anal Chim Acta"},{"issue":"9","key":"19_CR20","doi-asserted-by":"publisher","first-page":"2983","DOI":"10.1007\/s00216-011-4981-8","volume":"400","author":"B Cao","year":"2011","unstructured":"Cao B, Aa J, Wang G, Wu X, Liu L, Li M, Shi J, Wang X, Zhao C, Zheng T, Guo S, Duan J (2011) GC\u2013TOFMS analysis of metabolites in adherent MDCK cells and a novel strategy for identifying intracellular metabolic markers for use as cell amount indicators in data normalization. Anal Bioanal Chem 400(9):2983\u20132993. https:\/\/doi.org\/10.1007\/s00216-011-4981-8","journal-title":"Anal Bioanal Chem"},{"issue":"24","key":"19_CR21","doi-asserted-by":"publisher","first-page":"5136","DOI":"10.1021\/ac970765y","volume":"69","author":"A Cappiello","year":"1997","unstructured":"Cappiello A, Famiglini G, Rossi L, Magnani M (1997) Use of nonvolatile buffers in liquid chromatography\/mass spectrometry: advantages of capillary-scale particle beam interfacing. Anal Chem 69(24):5136\u20135141. https:\/\/doi.org\/10.1021\/ac970765y","journal-title":"Anal Chem"},{"issue":"5","key":"19_CR22","doi-asserted-by":"publisher","first-page":"3237","DOI":"10.1021\/CR100012C\/ASSET\/IMAGES\/MEDIUM\/CR-2010-00012C_0025.GIF","volume":"110","author":"K Chughtai","year":"2010","unstructured":"Chughtai K, Heeren RMA (2010) Mass spectrometric imaging for biomedical tissue analysis. Chem Rev 110(5):3237\u20133277. https:\/\/doi.org\/10.1021\/CR100012C\/ASSET\/IMAGES\/MEDIUM\/CR-2010-00012C_0025.GIF","journal-title":"Chem Rev"},{"issue":"24","key":"19_CR23","doi-asserted-by":"publisher","first-page":"6391","DOI":"10.1007\/s00216-020-02594-9","volume":"412","author":"P Cuevas-Delgado","year":"2020","unstructured":"Cuevas-Delgado P, Dudzik D, Miguel V, Lamas S, Barbas C (2020) Data-dependent normalization strategies for untargeted metabolomics\u2014a case study. Anal Bioanal Chem 412(24):6391\u20136405. https:\/\/doi.org\/10.1007\/s00216-020-02594-9","journal-title":"Anal Bioanal Chem"},{"issue":"3","key":"19_CR24","doi-asserted-by":"publisher","first-page":"1040","DOI":"10.1021\/ac102806p","volume":"83","author":"JR Denery","year":"2011","unstructured":"Denery JR, Nunes AAK, Dickerson TJ (2011) Characterization of differences between blood sample matrices in untargeted metabolomics. Anal Chem 83(3):1040\u20131047. https:\/\/doi.org\/10.1021\/ac102806p","journal-title":"Anal Chem"},{"issue":"1","key":"19_CR25","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1002\/MAS.20108","volume":"26","author":"K Dettmer","year":"2007","unstructured":"Dettmer K, Aronov PA, Hammock BD (2007) Mass spectrometry-based metabolomics. Mass Spectrom Rev 26(1):51\u201378. https:\/\/doi.org\/10.1002\/MAS.20108","journal-title":"Mass Spectrom Rev"},{"key":"19_CR26","doi-asserted-by":"publisher","first-page":"e61980","DOI":"10.7554\/eLife.61980","volume":"10","author":"AW DeVilbiss","year":"2021","unstructured":"DeVilbiss AW, Zhao Z, Martin-Sandoval MS, Ubellacker JM, Tasdogan A, Agathocleous M, Mathews TP, Morrison SJ (2021) Metabolomic profiling of rare cell populations isolated by flow cytometry from tissues. eLife 10:e61980. https:\/\/doi.org\/10.7554\/eLife.61980","journal-title":"eLife"},{"issue":"13","key":"19_CR27","doi-asserted-by":"publisher","first-page":"4281","DOI":"10.1021\/ac051632c","volume":"78","author":"F Dieterle","year":"2006","unstructured":"Dieterle F, Ross A, Schlotterbeck G, Senn H (2006) Probabilistic quotient normalization as robust method to account for dilution of complex biological mixtures. Application in 1 H NMR metabonomics. Anal Chem 78(13):4281\u20134290. https:\/\/doi.org\/10.1021\/ac051632c","journal-title":"Anal Chem"},{"issue":"1","key":"19_CR28","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1186\/s13321-016-0174-y","volume":"8","author":"Y Djoumbou Feunang","year":"2016","unstructured":"Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, Wishart DS (2016) ClassyFire: automated chemical classification with a comprehensive, computable taxonomy. J Cheminf 8(1):61. https:\/\/doi.org\/10.1186\/s13321-016-0174-y","journal-title":"J Cheminf"},{"issue":"1","key":"19_CR29","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/mas.20004","volume":"24","author":"DJ Douglas","year":"2005","unstructured":"Douglas DJ, Frank AJ, Mao D (2005) Linear ion traps in mass spectrometry. Mass Spectrom Rev 24(1):1\u201329. https:\/\/doi.org\/10.1002\/mas.20004","journal-title":"Mass Spectrom Rev"},{"issue":"41","key":"19_CR30","doi-asserted-by":"publisher","first-page":"12580","DOI":"10.1073\/pnas.1509788112","volume":"112","author":"K D\u00fchrkop","year":"2015","unstructured":"D\u00fchrkop K, Shen H, Meusel M, Rousu J, B\u00f6cker S (2015) Searching molecular structure databases with tandem mass spectra using CSI:FingerID. Proc Natl Acad Sci USA 112(41):12580\u201312585. https:\/\/doi.org\/10.1073\/pnas.1509788112","journal-title":"Proc Natl Acad Sci USA"},{"issue":"4","key":"19_CR31","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1038\/s41592-019-0344-8","volume":"16","author":"K D\u00fchrkop","year":"2019","unstructured":"D\u00fchrkop K, Fleischauer M, Ludwig M, Aksenov AA, Melnik AV, Meusel M, Dorrestein PC, Rousu J, B\u00f6cker S (2019) SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information. Nat Methods 16(4):299\u2013302. https:\/\/doi.org\/10.1038\/s41592-019-0344-8","journal-title":"Nat Methods"},{"issue":"4","key":"19_CR32","doi-asserted-by":"publisher","first-page":"462","DOI":"10.1038\/s41587-020-0740-8","volume":"39","author":"K D\u00fchrkop","year":"2021","unstructured":"D\u00fchrkop K, Nothias L-F, Fleischauer M, Reher R, Ludwig M, Hoffmann MA, Petras D, Gerwick WH, Rousu J, Dorrestein PC, B\u00f6cker S (2021) Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra. Nat Biotechnol 39(4):462\u2013471. https:\/\/doi.org\/10.1038\/s41587-020-0740-8","journal-title":"Nat Biotechnol"},{"issue":"18","key":"19_CR33","doi-asserted-by":"publisher","first-page":"2249","DOI":"10.4155\/bio.12.204","volume":"4","author":"WB Dunn","year":"2012","unstructured":"Dunn WB, Wilson ID, Nicholls AW, Broadhurst D (2012) The importance of experimental design and Qc samples in large-scale and MS-driven untargeted metabolomic studies of humans. Bioanalysis 4(18):2249\u20132264. https:\/\/doi.org\/10.4155\/bio.12.204","journal-title":"Bioanalysis"},{"issue":"7","key":"19_CR34","doi-asserted-by":"publisher","first-page":"1060","DOI":"10.1038\/nprot.2011.335","volume":"6","author":"WB Dunn","year":"2011","unstructured":"Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R (2011) Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc 6(7):1060\u20131083. https:\/\/doi.org\/10.1038\/nprot.2011.335","journal-title":"Nat Protoc"},{"issue":"5","key":"19_CR35","doi-asserted-by":"publisher","first-page":"1048","DOI":"10.1007\/s11306-013-0524-y","volume":"9","author":"A-HM Emwas","year":"2013","unstructured":"Emwas A-HM, Salek RM, Griffin JL, Merzaban J (2013) NMR-based metabolomics in human disease diagnosis: applications, limitations, and recommendations. Metabolomics 9(5):1048\u20131072. https:\/\/doi.org\/10.1007\/s11306-013-0524-y","journal-title":"Metabolomics"},{"key":"19_CR36","unstructured":"European Medicines Agency (2019) ICH guideline M10 on bioanalytical method validation. European Medicines Agency"},{"issue":"1","key":"19_CR37","doi-asserted-by":"publisher","first-page":"497","DOI":"10.1016\/S0021-9258(18)64849-5","volume":"226","author":"J Folch","year":"1957","unstructured":"Folch J, Lees M, Sloane Stanley GH (1957) A simple method for the isolation and purification of total lipides from animal tissues. J Biol Chem 226(1):497\u2013509","journal-title":"J Biol Chem"},{"key":"19_CR38","doi-asserted-by":"crossref","unstructured":"Gameiro PA, Metallo CM, Stephanopoulos G (2012) Systems-level analysis of cancer metabolism. In: Wittmann C, Lee SY (eds) Systems metabolic engineering. Springer Netherlands. pp. 349\u2013381","DOI":"10.1007\/978-94-007-4534-6_11"},{"issue":"4","key":"19_CR39","doi-asserted-by":"publisher","first-page":"619","DOI":"10.2741\/4231","volume":"19","author":"J Garrido-Maraver","year":"2014","unstructured":"Garrido-Maraver J, Cordero MD, Oropesa-Avila M, Vega AF, Mata M, de la, Pavon AD, Alcocer-Gomez E, Calero CP, Paz MV, Alanis M, Lavera I, de, Cotan D, Alc\u00e1zar JAS (2014) Clinical applications of coenzyme Q10. FBL 19(4):619\u2013633. https:\/\/doi.org\/10.2741\/4231","journal-title":"FBL"},{"issue":"9","key":"19_CR40","doi-asserted-by":"publisher","first-page":"1493","DOI":"10.1093\/bioinformatics\/btu813","volume":"31","author":"F Giacomoni","year":"2015","unstructured":"Giacomoni F, Le Corguill\u00e9 G, Monsoor M, Landi M, Pericard P, P\u00e9t\u00e9ra M, Duperier C, Tremblay-Franco M, Martin J-F, Jacob D, Goulitquer S, Th\u00e9venot EA, Caron C (2015) Workflow4Metabolomics: a collaborative research infrastructure for computational metabolomics. Bioinformatics 31(9):1493\u20131495. https:\/\/doi.org\/10.1093\/bioinformatics\/btu813","journal-title":"Bioinformatics"},{"key":"19_CR41","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1016\/j.chroma.2012.12.009","volume":"1292","author":"G Glauser","year":"2013","unstructured":"Glauser G, Veyrat N, Rochat B, Wolfender J-L, Turlings TCJ (2013) Ultra-high pressure liquid chromatography\u2013mass spectrometry for plant metabolomics: a systematic comparison of high-resolution quadrupole-time-of-flight and single stage Orbitrap mass spectrometers. J Chromatogr A 1292:151\u2013159. https:\/\/doi.org\/10.1016\/j.chroma.2012.12.009","journal-title":"J Chromatogr A"},{"issue":"8","key":"19_CR42","doi-asserted-by":"publisher","first-page":"980","DOI":"10.1093\/bioinformatics\/btm051","volume":"23","author":"JJ Goeman","year":"2007","unstructured":"Goeman JJ, B\u00fchlmann P (2007) Analyzing gene expression data in terms of gene sets: methodological issues. Bioinformatics 23(8):980\u2013987. https:\/\/doi.org\/10.1093\/bioinformatics\/btm051","journal-title":"Bioinformatics"},{"key":"19_CR43","doi-asserted-by":"publisher","unstructured":"Golland P, Liang F, Mukherjee S, Panchenko D (2005) Permutation tests for classification. pp. 501\u2013515. https:\/\/doi.org\/10.1007\/11503415_34","DOI":"10.1007\/11503415_34"},{"issue":"6","key":"19_CR44","doi-asserted-by":"publisher","first-page":"2477","DOI":"10.1046\/j.1471-4159.1998.71062477.x","volume":"71","author":"JL Griffin","year":"1998","unstructured":"Griffin JL, Rae C, Dixon RM, Radda GK, Matthews PM (1998) Excitatory amino acid synthesis in hypoxic brain slices: does alanine act as a substrate for glutamate production in hypoxia?. J Neurochem 71(6):2477\u20132486. https:\/\/doi.org\/10.1046\/j.1471-4159.1998.71062477.x","journal-title":"J Neurochem"},{"issue":"5","key":"19_CR45","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1002\/rcm.1290020503","volume":"2","author":"R Grix","year":"1988","unstructured":"Grix R, Kutscher R, Li G, Gr\u00fcner U, Wollnik H, Matsuda H (1988) A time-of-flight mass analyzer with high resolving power. Rapid Commun Mass Spectrom 2(5):83\u201385. https:\/\/doi.org\/10.1002\/rcm.1290020503","journal-title":"Rapid Commun Mass Spectrom"},{"issue":"5","key":"19_CR46","doi-asserted-by":"publisher","first-page":"3156","DOI":"10.1021\/acs.analchem.7b04424","volume":"90","author":"C Guijas","year":"2018","unstructured":"Guijas C, Montenegro-Burke JR, Domingo-Almenara X, Palermo A, Warth B, Hermann G, Koellensperger G, Huan T, Uritboonthai W, Aisporna AE, Wolan DW, Spilker ME, Benton HP, Siuzdak G (2018) METLIN: a technology platform for identifying knowns and unknowns. Anal Chem 90(5):3156\u20133164. https:\/\/doi.org\/10.1021\/acs.analchem.7b04424","journal-title":"Anal Chem"},{"issue":"1","key":"19_CR47","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/S0021-9673(03)00426-6","volume":"1020","author":"JW Hager","year":"2003","unstructured":"Hager JW, Le Blanc JCY (2003) High-performance liquid chromatography\u2013tandem mass spectrometry with a new quadrupole\/linear ion trap instrument. J Chromatogr A 1020(1):3\u20139. https:\/\/doi.org\/10.1016\/S0021-9673(03)00426-6","journal-title":"J Chromatogr A"},{"key":"19_CR48","doi-asserted-by":"publisher","unstructured":"Hargreaves I, Heaton RA, Mantle D (2020) Disorders of human coenzyme Q10 metabolism: an overview. Int J Mol Sci 21(18). https:\/\/doi.org\/10.3390\/ijms21186695","DOI":"10.3390\/ijms21186695"},{"issue":"12","key":"19_CR49","doi-asserted-by":"publisher","first-page":"4508","DOI":"10.1021\/ac200918u","volume":"83","author":"GA Harris","year":"2011","unstructured":"Harris GA, Galhena AS, Fern\u00e1ndez FM (2011) Ambient Sampling\/Ionization Mass Spectrometry: Applications and Current Trends. Anal Chem 83(12):4508\u20134538. https:\/\/doi.org\/10.1021\/ac200918u","journal-title":"Anal Chem"},{"key":"19_CR50","doi-asserted-by":"publisher","unstructured":"Hastie T, Tibshirani R, Friedman J (2009) The elements of statistical learning. Springer New York. https:\/\/doi.org\/10.1007\/978-0-387-84858-7","DOI":"10.1007\/978-0-387-84858-7"},{"issue":"1-2","key":"19_CR51","doi-asserted-by":"publisher","first-page":"234","DOI":"10.1016\/j.jchromb.2007.03.017","volume":"853","author":"G Hendriks","year":"2007","unstructured":"Hendriks G, Uges DRA, Franke JP (2007) Reconsideration of sample pH adjustment in bioanalytical liquid\u2013liquid extraction of ionisable compounds. J Chromatogr B 853(1-2):234\u2013241. https:\/\/doi.org\/10.1016\/j.jchromb.2007.03.017","journal-title":"J Chromatogr B"},{"issue":"4","key":"19_CR52","doi-asserted-by":"publisher","first-page":"681","DOI":"10.1016\/j.cell.2015.12.034","volume":"164","author":"CT Hensley","year":"2016","unstructured":"Hensley CT, Faubert B, Yuan Q, Lev-Cohain N, Jin E, Kim J, Jiang L, Ko B, Skelton R, Loudat L, Wodzak M, Klimko C, McMillan E, Butt Y, Ni M, Oliver D, Torrealba J, Malloy CR, Kernstine K, DeBerardinis RJ (2016) Metabolic heterogeneity in human lung tumors. Cell 164(4):681\u2013694. https:\/\/doi.org\/10.1016\/j.cell.2015.12.034","journal-title":"Cell"},{"key":"19_CR53","volume-title":"Mass spectrometry: principles and applications","author":"Ede Hoffmann","year":"2007","unstructured":"Hoffmann, Ede, Stroobant, V, 2007. Mass spectrometry: principles and applications. J. Wiley, Chichester, West Sussex, England; Hoboken, NJ"},{"issue":"8","key":"19_CR54","doi-asserted-by":"publisher","first-page":"845","DOI":"10.1002\/jms.659","volume":"39","author":"G Hopfgartner","year":"2004","unstructured":"Hopfgartner G, Varesio E, Tsch\u00e4pp\u00e4t V, Grivet C, Bourgogne E, Leuthold LA (2004) Triple quadrupole linear ion trap mass spectrometer for the analysis of small molecules and macromolecules. J Mass Spectrom 39(8):845\u2013855. https:\/\/doi.org\/10.1002\/jms.659","journal-title":"J Mass Spectrom"},{"issue":"7","key":"19_CR55","doi-asserted-by":"publisher","first-page":"703","DOI":"10.1002\/jms.1777","volume":"45","author":"H Horai","year":"2010","unstructured":"Horai H, Arita M, Kanaya S, Nihei Y, Ikeda T, Suwa K, Ojima Y, Tanaka K, Tanaka S, Aoshima K, Oda Y, Kakazu Y, Kusano M, Tohge T, Matsuda F, Sawada Y, Hirai MY, Nakanishi H, Ikeda K, Nishioka T (2010) MassBank: a public repository for sharing mass spectral data for life sciences. J Mass Spectrom 45(7):703\u2013714. https:\/\/doi.org\/10.1002\/jms.1777","journal-title":"J Mass Spectrom"},{"key":"19_CR56","unstructured":"Human Metabolome Database Statistics (2025, March 12) https:\/\/Hmdb.ca\/Statistics#spectra-Statistics"},{"key":"19_CR57","doi-asserted-by":"publisher","unstructured":"Ivanisevic J, Want EJ (2019) From samples to insights into metabolism: uncovering biologically relevant information in LC-HRMS metabolomics data. Metabolites 9(12) https:\/\/doi.org\/10.3390\/metabo9120308","DOI":"10.3390\/metabo9120308"},{"issue":"4","key":"19_CR58","doi-asserted-by":"publisher","first-page":"822","DOI":"10.1016\/j.cell.2018.03.055","volume":"173","author":"C Jang","year":"2018","unstructured":"Jang C, Chen L, Rabinowitz JD (2018) Metabolomics and isotope tracing. Cell 173(4):822\u2013837. https:\/\/doi.org\/10.1016\/j.cell.2018.03.055","journal-title":"Cell"},{"issue":"1","key":"19_CR59","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1002\/pca.1181","volume":"21","author":"JJ Jansen","year":"2010","unstructured":"Jansen JJ, Smit S, Hoefsloot HCJ, Smilde AK (2010) The photographer and the greenhouse: how to analyse plant metabolomics data. Phytochem Anal 21(1):48\u201360. https:\/\/doi.org\/10.1002\/pca.1181","journal-title":"Phytochem Anal"},{"issue":"9","key":"19_CR60","doi-asserted-by":"publisher","first-page":"469","DOI":"10.1002\/cem.952","volume":"19","author":"JJ Jansen","year":"2005","unstructured":"Jansen JJ, Hoefsloot HCJ, Van Der Greef J, Timmerman ME, Westerhuis JA, Smilde AK (2005) ASCA: Analysis of multivariate data obtained from an experimental design. J Chemom 19(9):469\u2013481. https:\/\/doi.org\/10.1002\/cem.952","journal-title":"J Chemom"},{"issue":"12","key":"19_CR61","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-022-01963-y","volume":"18","author":"NF de Jonge","year":"2022","unstructured":"de Jonge NF, Mildau K, Meijer D, Louwen JJR, Bueschl C, Huber F, van der Hooft JJJ (2022) Good practices and recommendations for using and benchmarking computational metabolomics metabolite annotation tools. Metabolomics 18(12):103. https:\/\/doi.org\/10.1007\/s11306-022-01963-y","journal-title":"Metabolomics"},{"issue":"6","key":"19_CR62","doi-asserted-by":"publisher","first-page":"1667","DOI":"10.1007\/s11306-015-0818-3","volume":"11","author":"P Jonsson","year":"2015","unstructured":"Jonsson P, Wuolikainen A, Thysell E, Chorell E, Stattin P, Wikstrom P, Antti H (2015) Constrained randomization and multivariate effect projections improve information extraction and biomarker pattern discovery in metabolomics studies involving dependent samples. Metabolomics 11(6):1667\u20131678. https:\/\/doi.org\/10.1007\/s11306-015-0818-3","journal-title":"Metabolomics"},{"issue":"11","key":"19_CR63","doi-asserted-by":"publisher","first-page":"2038","DOI":"10.1039\/c7an00207f","volume":"142","author":"RV Kapoore","year":"2017","unstructured":"Kapoore RV, Coyle R, Staton CA, Brown NJ, Vaidyanathan S (2017) Influence of washing and quenching in profiling the metabolome of adherent mammalian cells: a case study with the metastatic breast cancer cell line MDA-MB-231. Analyst 142(11):2038\u20132049. https:\/\/doi.org\/10.1039\/c7an00207f","journal-title":"Analyst"},{"issue":"1","key":"19_CR64","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1186\/1471-2105-6-179","volume":"6","author":"M Katajamaa","year":"2005","unstructured":"Katajamaa M, Ore\u0161i\u010d M (2005) Processing methods for differential analysis of LC\/MS profile data. BMC Bioinf 6(1):179. https:\/\/doi.org\/10.1186\/1471-2105-6-179","journal-title":"BMC Bioinf"},{"issue":"6","key":"19_CR65","doi-asserted-by":"publisher","first-page":"898","DOI":"10.1002\/mas.20247","volume":"28","author":"P Kebarle","year":"2009","unstructured":"Kebarle P, Verkerk UH (2009) Electrospray: from ions in solution to ions in the gas phase, what we know now. Mass Spectrom Rev 28(6):898\u2013917. https:\/\/doi.org\/10.1002\/mas.20247","journal-title":"Mass Spectrom Rev"},{"issue":"5","key":"19_CR66","doi-asserted-by":"publisher","first-page":"579","DOI":"10.1021\/tx034212w","volume":"17","author":"HC Keun","year":"2004","unstructured":"Keun HC, Ebbels TMD, Bollard ME, Beckonert O, Antti H, Holmes E, Lindon JC, Nicholson JK (2004) Geometric trajectory analysis of metabolic responses to toxicity can define treatment specific profiles. Chem Res Toxicol 17(5):579\u2013587. https:\/\/doi.org\/10.1021\/tx034212w","journal-title":"Chem Res Toxicol"},{"key":"19_CR67","doi-asserted-by":"publisher","first-page":"622","DOI":"10.1016\/j.redox.2017.01.012","volume":"11","author":"T Kietzmann","year":"2017","unstructured":"Kietzmann T (2017) Metabolic zonation of the liver: the oxygen gradient revisited. Redox Biol 11:622\u2013630. https:\/\/doi.org\/10.1016\/j.redox.2017.01.012","journal-title":"Redox Biol"},{"key":"19_CR68","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/j.cca.2015.04.005","volume":"446","author":"J Klepacki","year":"2015","unstructured":"Klepacki J, Klawitter J, Klawitter J, Thurman JM, Christians U (2015) A high-performance liquid chromatography\u2014tandem mass spectrometry\u2014based targeted metabolomics kidney dysfunction marker panel in human urine. Clin Chim Acta 446:43\u201353. https:\/\/doi.org\/10.1016\/j.cca.2015.04.005","journal-title":"Clin Chim Acta"},{"issue":"1","key":"19_CR69","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1038\/nmeth.4512","volume":"15","author":"Z Lai","year":"2018","unstructured":"Lai Z, Tsugawa H, Wohlgemuth G, Mehta S, Mueller M, Zheng Y, Ogiwara A, Meissen J, Showalter M, Takeuchi K, Kind T, Beal P, Arita M, Fiehn O (2018) Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. Nat Methods 15(1):53\u201356. https:\/\/doi.org\/10.1038\/nmeth.4512","journal-title":"Nat Methods"},{"issue":"8","key":"19_CR70","doi-asserted-by":"publisher","first-page":"801","DOI":"10.2116\/analsci.28.801","volume":"28","author":"J Lee","year":"2012","unstructured":"Lee J, Park J, Lim M-S, Seong SJ, Seo JJ, Park SM, Lee HW, Yoon Y-R (2012) Quantile normalization approach for liquid chromatography\u2014mass spectrometry-based metabolomic data from healthy human volunteers. Anal Sci 28(8):801\u2013805. https:\/\/doi.org\/10.2116\/analsci.28.801","journal-title":"Anal Sci"},{"issue":"1","key":"19_CR71","doi-asserted-by":"publisher","DOI":"10.1038\/srep38881","volume":"6","author":"B Li","year":"2016","unstructured":"Li B, Tang J, Yang Q, Cui X, Li S, Chen S, Cao Q, Xue W, Chen N, Zhu F (2016) Performance evaluation and online realization of data-driven normalization methods used in LC\/MS based untargeted metabolomics analysis. Sci Rep 6(1):38881. https:\/\/doi.org\/10.1038\/srep38881","journal-title":"Sci Rep"},{"issue":"7","key":"19_CR72","doi-asserted-by":"publisher","first-page":"e1003123","DOI":"10.1371\/journal.pcbi.1003123","volume":"9","author":"S Li","year":"2013","unstructured":"Li S, Park Y, Duraisingham S, Strobel FH, Khan N, Soltow QA, Jones DP, Pulendran B (2013) Predicting network activity from high throughput metabolomics. PLoS Comput Biol 9(7):e1003123. https:\/\/doi.org\/10.1371\/journal.pcbi.1003123","journal-title":"PLoS Comput Biol"},{"issue":"1","key":"19_CR73","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1186\/s12859-015-0562-8","volume":"16","author":"G Libiseller","year":"2015","unstructured":"Libiseller G, Dvorzak M, Kleb U, Gander E, Eisenberg T, Madeo F, Neumann S, Trausinger G, Sinner F, Pieber T, Magnes C (2015) IPO: a tool for automated optimization of XCMS parameters. BMC Bioinf 16(1):118. https:\/\/doi.org\/10.1186\/s12859-015-0562-8","journal-title":"BMC Bioinf"},{"issue":"4","key":"19_CR74","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1007\/s11306-018-1349-5","volume":"14","author":"S Liggi","year":"2018","unstructured":"Liggi S, Hinz C, Hall Z, Santoru ML, Poddighe S, Fjeldsted J, Atzori L, Griffin JL (2018) KniMet: a pipeline for the processing of chromatography\u2013mass spectrometry metabolomics data. Metabolomics 14(4):52. https:\/\/doi.org\/10.1007\/s11306-018-1349-5","journal-title":"Metabolomics"},{"issue":"3","key":"19_CR75","doi-asserted-by":"publisher","first-page":"194","DOI":"10.1016\/j.trac.2007.08.009","volume":"27","author":"JC Lindon","year":"2008","unstructured":"Lindon JC, Nicholson JK (2008) Analytical technologies for metabonomics and metabolomics, and multi-omic information recovery. TrAC Trends Anal Chem 27(3):194\u2013204. https:\/\/doi.org\/10.1016\/j.trac.2007.08.009","journal-title":"TrAC Trends Anal Chem"},{"issue":"2","key":"19_CR76","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1016\/j.ab.2010.07.015","volume":"406","author":"L Liu","year":"2010","unstructured":"Liu L, Aa J, Wang G, Yan B, Zhang Y, Wang X, Zhao C, Cao B, Shi J, Li M, Zheng T, Zheng Y, Hao G, Zhou F, Sun J, Wu Z (2010) Differences in metabolite profile between blood plasma and serum. Anal Biochem 406(2):105\u2013112. https:\/\/doi.org\/10.1016\/j.ab.2010.07.015","journal-title":"Anal Biochem"},{"key":"19_CR77","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1016\/j.aca.2018.07.034","volume":"1035","author":"R Liu","year":"2018","unstructured":"Liu R, Chou J, Hou S, Liu X, Yu J, Zhao X, Li Y, Liu L, Sun C (2018) Evaluation of two-step liquid-liquid extraction protocol for untargeted metabolic profiling of serum samples to achieve broader metabolome coverage by UPLC-Q-TOF-MS. Anal Chim Acta 1035:96\u2013107. https:\/\/doi.org\/10.1016\/j.aca.2018.07.034","journal-title":"Anal Chim Acta"},{"issue":"5","key":"19_CR78","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-018-1347-7","volume":"14","author":"AM De Livera","year":"2018","unstructured":"De Livera AM, Olshansky G, Simpson JA, Creek DJ (2018) NormalizeMets: assessing, selecting and implementing statistical methods for normalizing metabolomics data. Metabolomics 14(5):54. https:\/\/doi.org\/10.1007\/s11306-018-1347-7","journal-title":"Metabolomics"},{"issue":"7","key":"19_CR79","doi-asserted-by":"publisher","first-page":"3606","DOI":"10.1021\/ac502439y","volume":"87","author":"AMDe Livera","year":"2015","unstructured":"Livera AMDe, Sysi-Aho M, Jacob L, Gagnon-Bartsch JA, Castillo S, Simpson JA, Speed TP (2015) Statistical methods for handling unwanted variation in metabolomics data. Anal Chem 87(7):3606\u20133615. https:\/\/doi.org\/10.1021\/ac502439y","journal-title":"Anal Chem"},{"key":"19_CR80","doi-asserted-by":"publisher","unstructured":"Lu Y, Pang Z, Xia J (2023) Comprehensive investigation of pathway enrichment methods for functional interpretation of LC\u2013MS global metabolomics data. Brief Bioinf 24(1) https:\/\/doi.org\/10.1093\/bib\/bbac553","DOI":"10.1093\/bib\/bbac553"},{"issue":"19","key":"19_CR81","doi-asserted-by":"publisher","first-page":"9583","DOI":"10.1021\/ac503092d","volume":"86","author":"NG Mahieu","year":"2014","unstructured":"Mahieu NG, Huang X, Chen Y-J, Patti GJ (2014) Credentialing features: a platform to benchmark and optimize untargeted metabolomic methods. Anal Chem 86(19):9583\u20139589. https:\/\/doi.org\/10.1021\/ac503092d","journal-title":"Anal Chem"},{"issue":"6","key":"19_CR82","doi-asserted-by":"publisher","first-page":"1156","DOI":"10.1021\/ac991131p","volume":"72","author":"A Makarov","year":"2000","unstructured":"Makarov A (2000) Electrostatic axially harmonic orbital trapping: a high-performance technique of mass analysis. Anal Chem 72(6):1156\u20131162. https:\/\/doi.org\/10.1021\/ac991131p","journal-title":"Anal Chem"},{"issue":"25","key":"19_CR83","doi-asserted-by":"publisher","first-page":"3938","DOI":"10.1016\/j.chroma.2010.02.022","volume":"1217","author":"A Makarov","year":"2010","unstructured":"Makarov A, Scigelova M (2010) Coupling liquid chromatography to Orbitrap mass spectrometry. J Chromatogr A\u20021217(25):3938\u20133945.\u2002https:\/\/doi.org\/10.1016\/j.chroma.2010.02.022","journal-title":"J Chromatogr A"},{"issue":"3","key":"19_CR84","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-019-1631-1","volume":"16","author":"SK Manier","year":"2020","unstructured":"Manier SK, Meyer MR (2020) Impact of the used solvent on the reconstitution efficiency of evaporated biosamples for untargeted metabolomics studies. Metabolomics\u200216(3):34.\u2002https:\/\/doi.org\/10.1007\/s11306-019-1631-1","journal-title":"Metabolomics"},{"issue":"4","key":"19_CR85","doi-asserted-by":"publisher","first-page":"351","DOI":"10.1002\/(SICI)1096-9888(199704)32:4<351::AID-JMS512>3.0.CO;2-Y","volume":"32","author":"RE March","year":"1997","unstructured":"March RE (1997) An introduction to quadrupole ion trap mass spectrometry. J Mass Spectrom 32(4):351\u2013369","journal-title":"J Mass Spectrom"},{"issue":"1\u20133","key":"19_CR86","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1016\/S1387-3806(01)00588-7","volume":"215","author":"AG Marshall","year":"2002","unstructured":"Marshall AG, Hendrickson CL (2002) Fourier transform ion cyclotron resonance detection: principles and experimental configurations. Int J Mass Spectrom 215(1\u20133):59\u201375. https:\/\/doi.org\/10.1016\/S1387-3806(01)00588-7","journal-title":"Int J Mass Spectrom"},{"issue":"6","key":"19_CR87","doi-asserted-by":"publisher","first-page":"620","DOI":"10.1002\/bit.10907","volume":"85","author":"MR Mashego","year":"2004","unstructured":"Mashego MR, Wu L, Van Dam JC, Ras C, Vinke JL, Van Winden WA, Van Gulik WM, Heijnen JJ (2004) MIRACLE: mass isotopomer ratio analysis of U-13C-labeled extracts. A new method for accurate quantification of changes in concentrations of intracellular metabolites. Biotechnol Bioeng 85(6):620\u2013628. https:\/\/doi.org\/10.1002\/bit.10907","journal-title":"Biotechnol Bioeng"},{"issue":"5","key":"19_CR88","doi-asserted-by":"publisher","first-page":"1137","DOI":"10.1194\/jlr.D700041-JLR200","volume":"49","author":"V Matyash","year":"2008","unstructured":"Matyash V, Liebisch G, Kurzchalia TV, Shevchenko A, Schwudke D (2008) Lipid extraction by methyl-tert-butyl ether for high-throughput lipidomics. J Lipid Res\u200249(5):1137\u20131146.\u2002https:\/\/doi.org\/10.1194\/jlr.D700041-JLR200","journal-title":"J Lipid Res"},{"issue":"3","key":"19_CR89","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1016\/j.jbiotec.2009.07.010","volume":"144","author":"CM Metallo","year":"2009","unstructured":"Metallo CM, Walther JL, Stephanopoulos G (2009) Evaluation of 13C isotopic tracers for metabolic flux analysis in mammalian cells. J Biotechnol 144(3):167\u2013174. https:\/\/doi.org\/10.1016\/j.jbiotec.2009.07.010","journal-title":"J Biotechnol"},{"key":"19_CR90","doi-asserted-by":"publisher","unstructured":"Miao T, Kim J, Kang P, Fujiwara H, Hsu F-F, Bai H (2022) Acetyl-CoA-mediated autoacetylation of fatty acid synthase as a metabolic switch of de novo lipogenesis in Drosophila. Proc Natl Acad Sci USA 119(49) https:\/\/doi.org\/10.1073\/pnas.2212220119","DOI":"10.1073\/pnas.2212220119"},{"issue":"9","key":"19_CR91","doi-asserted-by":"publisher","first-page":"M111.011015","DOI":"10.1074\/mcp.M111.011015","volume":"10","author":"A Michalski","year":"2011","unstructured":"Michalski A, Damoc E, Hauschild J-P, Lange O, Wieghaus A, Makarov A, Nagaraj N, Cox J, Mann M, Horning S (2011) Mass spectrometry-based proteomics using q exactive, a high-performance benchtop quadrupole orbitrap mass spectrometer. Mol Cell Proteomics 10(9):M111.011015.\u2002https:\/\/doi.org\/10.1074\/mcp.M111.011015","journal-title":"Mol Cell Proteomics"},{"issue":"1","key":"19_CR92","doi-asserted-by":"publisher","first-page":"144","DOI":"10.1038\/s42003-019-0393-7","volume":"2","author":"J Michl","year":"2019","unstructured":"Michl J, Park KC, Swietach P (2019) Evidence-based guidelines for controlling pH in mammalian live-cell culture systems. Commun Biol 2(1):144. https:\/\/doi.org\/10.1038\/s42003-019-0393-7","journal-title":"Commun Biol"},{"issue":"24","key":"19_CR93","doi-asserted-by":"publisher","first-page":"2757","DOI":"10.4155\/bio.11.280","volume":"3","author":"F Michopoulos","year":"2011","unstructured":"Michopoulos F, Theodoridis G, Smith CJ, Wilson ID (2011) Metabolite profiles from dried blood spots for metabonomic studies using UPLC combined with orthogonal acceleration TOF-MS: effects of different papers and sample storage stability. Bioanalysis 3(24):2757\u20132767. https:\/\/doi.org\/10.4155\/bio.11.280","journal-title":"Bioanalysis"},{"key":"19_CR94","doi-asserted-by":"publisher","unstructured":"Mielke PW, Berry KJ (2007) Permutation methods. Springer New York. https:\/\/doi.org\/10.1007\/978-0-387-69813-7","DOI":"10.1007\/978-0-387-69813-7"},{"issue":"2","key":"19_CR95","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-023-02080-0","volume":"20","author":"JD Mosley","year":"2024","unstructured":"Mosley JD, Schock TB, Beecher CW, Dunn WB, Kuligowski J, Lewis MR, Theodoridis G, Ulmer Holland CZ, Vuckovic D, Wilson ID, Zanetti KA (2024) Establishing a framework for best practices for quality assurance and quality control in untargeted metabolomics. Metabolomics 20(2):20. https:\/\/doi.org\/10.1007\/s11306-023-02080-0","journal-title":"Metabolomics"},{"issue":"17","key":"19_CR96","doi-asserted-by":"publisher","first-page":"8689","DOI":"10.1021\/acs.analchem.7b01069","volume":"89","author":"OD Myers","year":"2017","unstructured":"Myers OD, Sumner SJ, Li S, Barnes S, Du X (2017) Detailedinvestigation and comparison of the XCMS and MZmine 2 chromatogram construction and chromatographic peak detection methods for preprocessing mass spectrometry metabolomics data. Anal Chem 89(17):8689\u20138695. https:\/\/doi.org\/10.1021\/acs.analchem.7b01069","journal-title":"Anal Chem"},{"issue":"11","key":"19_CR97","doi-asserted-by":"publisher","first-page":"1181","DOI":"10.1080\/004982599238047","volume":"29","author":"JK Nicholson","year":"1999","unstructured":"Nicholson JK, Lindon JC, Holmes E (1999) \u201cMetabonomics\u201d: understanding the metabolic responses of living systems to pathophysiological stimuli via multivariate statistical analysis of biological NMR spectroscopic data. Xenobiotica 29(11):1181\u20131189. https:\/\/doi.org\/10.1080\/004982599238047","journal-title":"Xenobiotica"},{"issue":"9","key":"19_CR98","doi-asserted-by":"publisher","first-page":"905","DOI":"10.1038\/s41592-020-0933-6","volume":"17","author":"L-F Nothias","year":"2020","unstructured":"Nothias L-F, Petras D, Schmid R, D\u00fchrkop K, Rainer J, Sarvepalli A, Protsyuk I, Ernst M, Tsugawa H, Fleischauer M, Aicheler F, Aksenov AA, Alka O, Allard P-M, Barsch A, Cachet X, Caraballo-Rodriguez AM, Da Silva RR, Dang T, Dorrestein PC (2020) Feature-based molecular networking in the GNPS analysis environment. Nat Methods 17(9):905\u2013908. https:\/\/doi.org\/10.1038\/s41592-020-0933-6","journal-title":"Nat Methods"},{"issue":"1","key":"19_CR99","doi-asserted-by":"publisher","first-page":"338","DOI":"10.1186\/1471-2105-14-338","volume":"14","author":"G Nyamundanda","year":"2013","unstructured":"Nyamundanda G, Gormley IC, Fan Y, Gallagher WM, Brennan L (2013) MetSizeR: selecting the optimal sample size for metabolomic studies using an analysis based approach. BMC Bioinf 14(1):338. https:\/\/doi.org\/10.1186\/1471-2105-14-338","journal-title":"BMC Bioinf"},{"issue":"1","key":"19_CR100","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-48009-6","volume":"15","author":"Z Pang","year":"2024","unstructured":"Pang Z, Xu L, Viau C, Lu Y, Salavati R, Basu N, Xia J (2024) MetaboAnalystR 4.0: a unified LC-MS workflow for global metabolomics. Nat Commun 15(1):3675. https:\/\/doi.org\/10.1038\/s41467-024-48009-6","journal-title":"Nat Commun"},{"issue":"6488","key":"19_CR101","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1126\/science.aaz6465","volume":"368","author":"V Pareek","year":"2020","unstructured":"Pareek V, Tian H, Winograd N, Benkovic SJ (2020) Metabolomics and mass spectrometry imaging reveal channeled de novo purine synthesis in cells. Science 368(6488):283\u2013290. https:\/\/doi.org\/10.1126\/science.aaz6465","journal-title":"Science"},{"issue":"20","key":"19_CR102","doi-asserted-by":"publisher","first-page":"2300377","DOI":"10.1002\/jssc.202300377","volume":"46","author":"D-H Park","year":"2023","unstructured":"Park D-H, Cho H-J, Kang S-H, Lee H-H, Shin J-Y, Abd El-Aty AM, Shin H-C (2023) Development and validation of a sensitive ultra-high-performance liquid chromatography-tandem mass spectrometry method for quantitative analysis of bambermycin in livestock and aquatic products: Implications for food safety control and regulatory enforcement. J Sep Sci 46(20):2300377. https:\/\/doi.org\/10.1002\/jssc.202300377","journal-title":"J Sep Sci"},{"key":"19_CR103","doi-asserted-by":"publisher","unstructured":"Patel VD, Shamsi SA, Miller A, Liu A, Powell M (2023) Simultaneous separation and detection of nine kynurenine pathway metabolites by reversed-phase liquid chromatography-mass spectrometry: quantitation of inflammation in human cerebrospinal fluid and plasma. Anal Chim Acta 1278. https:\/\/doi.org\/10.1016\/j.aca.2023.341659","DOI":"10.1016\/j.aca.2023.341659"},{"issue":"7","key":"19_CR104","doi-asserted-by":"publisher","first-page":"448","DOI":"10.1515\/zna-1953-0710","volume":"8","author":"W Paul","year":"1953","unstructured":"Paul W, Steinwedel H (1953) Notizen: Ein neues massenspektrometer ohne magnetfeld. Zeitschrift F\u00fcr Naturforschung A 8(7):448\u2013450. https:\/\/doi.org\/10.1515\/zna-1953-0710","journal-title":"Zeitschrift F\u00fcr Naturforschung A"},{"issue":"1","key":"19_CR105","doi-asserted-by":"publisher","first-page":"395","DOI":"10.1186\/1471-2105-11-395","volume":"11","author":"T Pluskal","year":"2010","unstructured":"Pluskal T, Castillo S, Villar-Briones A, Ore\u0161i\u0107 M (2010) MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data. BMC Bioinf 11(1):395. https:\/\/doi.org\/10.1186\/1471-2105-11-395","journal-title":"BMC Bioinf"},{"issue":"6","key":"19_CR106","doi-asserted-by":"publisher","first-page":"1773","DOI":"10.1113\/JP270878","volume":"594","author":"M Quintero","year":"2016","unstructured":"Quintero M, Olea E, Conde SV, Obeso A, Gallego-Martin T, Gonzalez C, Monserrat JM, Gomez-Nino A, Yubero S, Agapito T (2016) Age protects from harmful effects produced by chronic intermittent hypoxia. J Physiol 594(6):1773\u20131790. https:\/\/doi.org\/10.1113\/JP270878","journal-title":"J Physiol"},{"issue":"16","key":"19_CR107","doi-asserted-by":"publisher","first-page":"6167","DOI":"10.1021\/ac070470c","volume":"79","author":"JD Rabinowitz","year":"2007","unstructured":"Rabinowitz JD, Kimball E (2007) Acidic acetonitrile for cellular metabolome extraction from Escherichia coli. Anal Chem 79(16):6167\u20136173. https:\/\/doi.org\/10.1021\/ac070470c","journal-title":"Anal Chem"},{"issue":"29","key":"19_CR108","doi-asserted-by":"publisher","first-page":"7641","DOI":"10.1007\/s00216-014-8212-y","volume":"406","author":"E Rico","year":"2014","unstructured":"Rico E, Gonz\u00e1lez O, Blanco ME, Alonso RM (2014) Evaluation of human plasma sample preparation protocols for untargeted metabolic profiles analyzed by UHPLC-ESI-TOF-MS. Anal Bioanal Chem 406(29):7641\u20137652. https:\/\/doi.org\/10.1007\/s00216-014-8212-y","journal-title":"Anal Bioanal Chem"},{"issue":"20","key":"19_CR109","doi-asserted-by":"publisher","first-page":"2461","DOI":"10.1002\/rcm.6364","volume":"26","author":"L Ridder","year":"2012","unstructured":"Ridder L, van der Hooft JJJ, Verhoeven S, de Vos RCH, van Schaik R, Vervoort J (2012) Substructure-based annotation of high-resolution multistage MS n spectral trees. Rapid Commun Mass Spectrom 26(20):2461\u20132471. https:\/\/doi.org\/10.1002\/rcm.6364","journal-title":"Rapid Commun Mass Spectrom"},{"issue":"6","key":"19_CR110","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1038\/s41580-019-0108-4","volume":"20","author":"MM Rinschen","year":"2019","unstructured":"Rinschen MM, Ivanisevic J, Giera M, Siuzdak G (2019) Identification of bioactive metabolites using activity metabolomics. Nat Rev Mol Cell Biol 20(6):353\u2013367. https:\/\/doi.org\/10.1038\/s41580-019-0108-4","journal-title":"Nat Rev Mol Cell Biol"},{"issue":"11","key":"19_CR111","doi-asserted-by":"publisher","first-page":"e1005752","DOI":"10.1371\/journal.pcbi.1005752","volume":"13","author":"F Rohart","year":"2017","unstructured":"Rohart F, Gautier B, Singh A, L\u00ea Cao K-A (2017) mixOmics: An R package for \u2018omics feature selection and multiple data integration. PLoS Comput Biol 13(11):e1005752. https:\/\/doi.org\/10.1371\/journal.pcbi.1005752","journal-title":"PLoS Comput Biol"},{"issue":"1","key":"19_CR112","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1186\/s13321-016-0115-9","volume":"8","author":"C Ruttkies","year":"2016","unstructured":"Ruttkies C, Schymanski EL, Wolf S, Hollender J, Neumann S (2016) MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J Cheminf 8(1):3. https:\/\/doi.org\/10.1186\/s13321-016-0115-9","journal-title":"J Cheminf"},{"key":"19_CR113","doi-asserted-by":"publisher","unstructured":"Salek R, Cheng K-K, Griffin J (2011) Chapter seventeen\u2014the study of mammalian metabolism through NMR-based Metabolomics. In: Jameson D, Verma M, Westerhoff HV (eds) Methods in enzymology. vol. 500. Academic Press. pp. 337\u2013351. https:\/\/doi.org\/10.1016\/B978-0-12-385118-5.00017-7","DOI":"10.1016\/B978-0-12-385118-5.00017-7"},{"issue":"10","key":"19_CR114","doi-asserted-by":"publisher","first-page":"1075","DOI":"10.1039\/b604498k","volume":"131","author":"T Sangster","year":"2006","unstructured":"Sangster T, Major H, Plumb R, Wilson AJ, Wilson ID (2006) A pragmatic and readily implemented quality control strategy for HPLC-MS and GC-MS-based metabonomic analysis. Analyst 131(10):1075. https:\/\/doi.org\/10.1039\/b604498k","journal-title":"Analyst"},{"issue":"8","key":"19_CR115","doi-asserted-by":"publisher","first-page":"e44283","DOI":"10.1371\/journal.pone.0044283","volume":"7","author":"K Sasidharan","year":"2012","unstructured":"Sasidharan K, Soga T, Tomita M, Murray DB (2012) A yeast metabolite extraction protocol optimised for time-series analyses. PLoS One 7(8):e44283. https:\/\/doi.org\/10.1371\/journal.pone.0044283","journal-title":"PLoS One"},{"issue":"1","key":"19_CR116","doi-asserted-by":"publisher","first-page":"334","DOI":"10.1186\/s12859-019-2871-9","volume":"20","author":"C Schiffman","year":"2019","unstructured":"Schiffman C, Petrick L, Perttula K, Yano Y, Carlsson H, Whitehead T, Metayer C, Hayes J, Rappaport S, Dudoit S (2019) Filtering procedures for untargeted LC-MS metabolomics data. BMC Bioinf 20(1):334. https:\/\/doi.org\/10.1186\/s12859-019-2871-9","journal-title":"BMC Bioinf"},{"issue":"9","key":"19_CR117","doi-asserted-by":"publisher","first-page":"4325","DOI":"10.1021\/acs.analchem.2c04396","volume":"95","author":"K Sch\u00f6nberger","year":"2023","unstructured":"Sch\u00f6nberger K, Mitterer M, Glaser K, Stecher M, Hobitz S, Schain-Zota D, Schuldes K, L\u00e4mmermann T, Rambold AS, Cabezas-Wallscheid N, Buescher JM (2023) LC-MS-based targeted metabolomics for FACS-purified rare cells. Anal Chem 95(9):4325\u20134334. https:\/\/doi.org\/10.1021\/acs.analchem.2c04396","journal-title":"Anal Chem"},{"issue":"6","key":"19_CR118","doi-asserted-by":"publisher","first-page":"659","DOI":"10.1016\/S1044-0305(02)00384-7","volume":"13","author":"JC Schwartz","year":"2002","unstructured":"Schwartz JC, Senko MW (2002) A two-dimensional quadrupole ion trap mass spectrometer. J Am Soc Mass Spectrom 13(6):659\u2013669. https:\/\/doi.org\/10.1016\/S1044-0305(02)00384-7","journal-title":"J Am Soc Mass Spectrom"},{"issue":"1","key":"19_CR119","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09550-x","volume":"10","author":"X Shen","year":"2019","unstructured":"Shen X, Wang R, Xiong X, Yin Y, Cai Y, Ma Z, Liu N, Zhu Z-J (2019) Metabolic reaction network-based recursive metabolite annotation for untargeted metabolomics. Nat Commun 10(1):1516. https:\/\/doi.org\/10.1038\/s41467-019-09550-x","journal-title":"Nat Commun"},{"issue":"5","key":"19_CR120","doi-asserted-by":"publisher","DOI":"10.1007\/s11306-016-1026-5","volume":"12","author":"X Shen","year":"2016","unstructured":"Shen X, Gong X, Cai Y, Guo Y, Tu J, Li H, Zhang T, Wang J, Xue F, Zhu Z-J (2016) Normalization and integration of large-scale metabolomics data using support vector regression. Metabolomics 12(5):89. https:\/\/doi.org\/10.1007\/s11306-016-1026-5","journal-title":"Metabolomics"},{"issue":"20","key":"19_CR121","doi-asserted-by":"publisher","first-page":"9536","DOI":"10.1021\/ac401559v","volume":"85","author":"LP Silva","year":"2013","unstructured":"Silva LP, Lorenzi PL, Purwaha P, Yong V, Hawke DH, Weinstein JN (2013) Measurement of DNA concentration as a normalization strategy for metabolomic data from adherent cell lines. Anal Chem 85(20):9536\u20139542. https:\/\/doi.org\/10.1021\/ac401559v","journal-title":"Anal Chem"},{"issue":"41","key":"19_CR122","doi-asserted-by":"publisher","first-page":"12549","DOI":"10.1073\/pnas.1516878112","volume":"112","author":"RR da Silva","year":"2015","unstructured":"da Silva RR, Dorrestein PC, Quinn RA (2015) Illuminating the dark matter in metabolomics. Proc Natl Acad Sci USA 112(41):12549\u201312550. https:\/\/doi.org\/10.1073\/pnas.1516878112","journal-title":"Proc Natl Acad Sci USA"},{"issue":"20","key":"19_CR123","doi-asserted-by":"publisher","first-page":"9097","DOI":"10.1021\/jacs.9b13198","volume":"142","author":"M Sindelar","year":"2020","unstructured":"Sindelar M, Patti GJ (2020) Chemical discovery in the era of metabolomics. J Am Chem Soc 142(20):9097\u20139105. https:\/\/doi.org\/10.1021\/jacs.9b13198","journal-title":"J Am Chem Soc"},{"issue":"1","key":"19_CR124","doi-asserted-by":"publisher","first-page":"656","DOI":"10.1021\/acs.analchem.6b02930","volume":"89","author":"AP Siskos","year":"2017","unstructured":"Siskos AP, Jain P, Romisch-Margl W, Bennett M, Achaintre D, Asad Y, Marney L, Richardson L, Koulman A, Griffin JL, Raynaud F, Scalbert A, Adamski J, Prehn C, Keun HC (2017) Interlaboratory reproducibility of a targeted metabolomics platform for analysis of human serum and plasma. Anal Chem 89(1):656\u2013665. https:\/\/doi.org\/10.1021\/acs.analchem.6b02930","journal-title":"Anal Chem"},{"key":"19_CR125","doi-asserted-by":"publisher","DOI":"10.1038\/srep38885","volume":"6","author":"DG Sitnikov","year":"2016","unstructured":"Sitnikov DG, Monnin CS, Vuckovic D (2016) Systematic assessment of seven solvent and solid-phase extraction methods for metabolomics analysis of human plasma by LC-MS. Sci Rep 6: 38885. https:\/\/doi.org\/10.1038\/srep38885","journal-title":"Sci Rep"},{"issue":"3","key":"19_CR126","doi-asserted-by":"publisher","first-page":"779","DOI":"10.1021\/ac051437y","volume":"78","author":"CA Smith","year":"2006","unstructured":"Smith CA, Want EJ, O\u2019Maille G, Abagyan R, Siuzdak G (2006) XCMS: Processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. Anal Chem 78(3):779\u2013787. https:\/\/doi.org\/10.1021\/ac051437y","journal-title":"Anal Chem"},{"key":"19_CR127","doi-asserted-by":"publisher","unstructured":"Smith L, Villaret-Cazadamont J, Claus SP, Canlet C, Guillou H, Cabaton NJ, Ellero-Simatos S (2020) Important considerations for sample collection in metabolomics studies with a special focus on applications to liver functions. Metabolites 10(3) https:\/\/doi.org\/10.3390\/metabo10030104","DOI":"10.3390\/metabo10030104"},{"issue":"8","key":"19_CR128","doi-asserted-by":"publisher","first-page":"156","DOI":"10.3390\/metabo9080156","volume":"9","author":"VL Stevens","year":"2019","unstructured":"Stevens VL, Hoover E, Wang Y, Zanetti KA (2019) Pre-analytical factors that affect metabolite stability in human urine, plasma, and serum: a review. Metabolites 9(8):156. https:\/\/doi.org\/10.3390\/metabo9080156","journal-title":"Metabolites"},{"key":"19_CR129","doi-asserted-by":"publisher","unstructured":"Stone J (2017) Chapter 3\u2014Sample preparation techniques for mass spectrometry in the clinical laboratory. In: H Nair, W Clarke (eds.) Mass spectrometry for the clinical laboratory. Academic Press. pp. 37\u201362. https:\/\/doi.org\/10.1016\/B978-0-12-800871-3.00003-1","DOI":"10.1016\/B978-0-12-800871-3.00003-1"},{"issue":"43","key":"19_CR130","doi-asserted-by":"publisher","first-page":"15545","DOI":"10.1073\/pnas.0506580102","volume":"102","author":"A Subramanian","year":"2005","unstructured":"Subramanian A, Tamayo P, Mootha VK, Mukherjee S, Ebert BL, Gillette MA, Paulovich A, Pomeroy SL, Golub TR, Lander ES, Mesirov JP (2005) Gene set enrichment analysis: a knowledge-based approach for interpreting genome-wide expression profiles. Proc Natl Acad Sci USA 102(43):15545\u201315550. https:\/\/doi.org\/10.1073\/pnas.0506580102","journal-title":"Proc Natl Acad Sci USA"},{"issue":"3","key":"19_CR131","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1007\/s11306-007-0082-2","volume":"3","author":"LW Sumner","year":"2007","unstructured":"Sumner LW, Amberg A, Barrett D, Beale MH, Beger R, Daykin CA, Fan TWM, Fiehn O, Goodacre R, Griffin JL, Hankemeier T, Hardy N, Harnly J, Higashi R, Kopka J, Lane AN, Lindon JC, Marriott P, Nicholls AW, Viant MR (2007) Proposed minimum reporting standards for chemical analysis: chemical analysis working group (CAWG) metabolomics standards initiative (MSI). Metabolomics 3(3):211\u2013221. https:\/\/doi.org\/10.1007\/s11306-007-0082-2","journal-title":"Metabolomics"},{"issue":"26","key":"19_CR132","doi-asserted-by":"publisher","first-page":"9528","DOI":"10.1073\/pnas.0402700101","volume":"101","author":"JEP Syka","year":"2004","unstructured":"Syka JEP, Coon JJ, Schroeder MJ, Shabanowitz J, Hunt DF (2004) Peptide and protein sequence analysis by electron transfer dissociation mass spectrometry. Proc Natl Acad Sci USA 101(26):9528\u20139533. https:\/\/doi.org\/10.1073\/pnas.0402700101","journal-title":"Proc Natl Acad Sci USA"},{"issue":"1","key":"19_CR133","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-8-93","volume":"8","author":"M Sysi-Aho","year":"2007","unstructured":"Sysi-Aho M, Katajamaa M, Yetukuri L, Ore\u0161i\u010d M (2007) Normalization method for metabolomics data using optimal selection of multiple internal standards. BMC Bioinformatics 8(1):93. https:\/\/doi.org\/10.1186\/1471-2105-8-93","journal-title":"BMC Bioinformatics"},{"issue":"7788","key":"19_CR134","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1038\/s41586-019-1847-2","volume":"577","author":"A Tasdogan","year":"2020","unstructured":"Tasdogan A, Faubert B, Ramesh V, Ubellacker JM, Shen B, Solmonson A, Murphy MM, Gu Z, Gu W, Martin M, Kasitinon SY, Vandergriff T, Mathews TP, Zhao Z, Schadendorf D, DeBerardinis RJ, Morrison SJ (2020) Metabolic heterogeneity confers differences in melanoma metastatic potential. Nature 577(7788):115\u2013120. https:\/\/doi.org\/10.1038\/s41586-019-1847-2","journal-title":"Nature"},{"issue":"1","key":"19_CR135","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1038\/s42004-024-01112-7","volume":"7","author":"L van Tetering","year":"2024","unstructured":"van Tetering L, Spies S, Wildeman QDK, Houthuijs KJ, van Outersterp RE, Martens J, Wevers RA, Wishart DS, Berden G, Oomens J (2024) A spectroscopic test suggests that fragment ion structure annotations in MS\/MS libraries are frequently incorrect. Commun Chem 7(1):30. https:\/\/doi.org\/10.1038\/s42004-024-01112-7","journal-title":"Commun Chem"},{"issue":"23","key":"19_CR136","doi-asserted-by":"publisher","first-page":"5808","DOI":"10.3390\/molecules29235808","volume":"29","author":"A Tsakalof","year":"2024","unstructured":"Tsakalof A, Sysoev AA, Vyatkina KV, Eganov AA, Eroshchenko NN, Kiryushin AN, Adamov AY, Danilova EY, Nosyrev AE (2024) Current role and potential of triple quadrupole mass spectrometry in biomedical research and clinical applications. Molecules 29(23):5808. https:\/\/doi.org\/10.3390\/molecules29235808","journal-title":"Molecules"},{"issue":"4","key":"19_CR137","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1038\/s41592-019-0358-2","volume":"16","author":"H Tsugawa","year":"2019","unstructured":"Tsugawa H, Nakabayashi R, Mori T, Yamada Y, Takahashi M, Rai A, Sugiyama R, Yamamoto H, Nakaya T, Yamazaki M, Kooke R, Bac-Molenaar JA, Oztolan-Erol N, Keurentjes JJB, Arita M, Saito K (2019) A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms. Nat Methods 16(4):295\u2013298. https:\/\/doi.org\/10.1038\/s41592-019-0358-2","journal-title":"Nat Methods"},{"issue":"12","key":"19_CR138","doi-asserted-by":"publisher","first-page":"1956","DOI":"10.1021\/acs.chemrestox.6b00179","volume":"29","author":"K Uppal","year":"2016","unstructured":"Uppal K, Walker DI, Liu K, Li S, Go Y-M, Jones DP (2016) Computational metabolomics: a framework for the million metabolome. Chem Res Toxicol 29(12):1956\u20131975. https:\/\/doi.org\/10.1021\/acs.chemrestox.6b00179","journal-title":"Chem Res Toxicol"},{"issue":"11","key":"19_CR139","doi-asserted-by":"publisher","first-page":"3801","DOI":"10.1039\/D0AN00272K","volume":"145","author":"A Verhoeven","year":"2020","unstructured":"Verhoeven A, Giera M, Mayboroda OA (2020) Scientific workflow managers in metabolomics: an overview. The Analyst 145(11):3801\u20133808. https:\/\/doi.org\/10.1039\/D0AN00272K","journal-title":"The Analyst"},{"issue":"W1","key":"19_CR140","doi-asserted-by":"publisher","first-page":"W165","DOI":"10.1093\/nar\/gkac383","volume":"50","author":"F Wang","year":"2022","unstructured":"Wang F, Allen D, Tian S, Oler E, Gautam V, Greiner R, Metz TO, Wishart DS (2022) CFM-ID 4.0 \u2013 a web server for accurate MS-based metabolite identification. Nucleic Acids Res 50(W1):W165\u2013W174. https:\/\/doi.org\/10.1093\/nar\/gkac383","journal-title":"Nucleic Acids Res"},{"issue":"8","key":"19_CR141","doi-asserted-by":"publisher","first-page":"828","DOI":"10.1038\/nbt.3597","volume":"34","author":"M Wang","year":"2016","unstructured":"Wang M, Carver JJ, Phelan VV, Sanchez LM, Garg N, Peng Y, Nguyen DD, Watrous J, Kapono CA, Luzzatto-Knaan T, Porto C, Bouslimani A, Melnik AV, Meehan MJ, Liu W-T, Cr\u00fcsemann M, Boudreau PD, Esquenazi E, Sandoval-Calder\u00f3n M, Bandeira N (2016) Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking. Nat Biotechnol 34(8):828\u2013837. https:\/\/doi.org\/10.1038\/nbt.3597","journal-title":"Nat Biotechnol"},{"key":"19_CR142","unstructured":"Wang J, Peake DA, Mistrik R, Sanders M, Huang Y. A platform to identify endogenous metabolites using a novel high performance Orbitrap and the mzCloud library. https:\/\/assets.thermofisher.com\/TFS-Assets\/CMD\/posters\/PO-ASMS-MP-045-JWang.pdf."},{"issue":"3","key":"19_CR143","doi-asserted-by":"publisher","first-page":"743","DOI":"10.1021\/ac051312t","volume":"78","author":"EJ Want","year":"2006","unstructured":"Want EJ, O\u2019Maille G, Smith CA, Brandon TR, Uritboonthai W, Qin C, Trauger SA, Siuzdak G (2006) Solvent-dependent metabolite distribution, clustering, and protein extraction for serum profiling with mass spectrometry. Anal Chem 78(3):743\u2013752. https:\/\/doi.org\/10.1021\/ac051312t","journal-title":"Anal Chem"},{"issue":"5\u20136","key":"19_CR144","doi-asserted-by":"publisher","first-page":"547","DOI":"10.1016\/j.jchromb.2009.01.007","volume":"877","author":"BM Warrack","year":"2009","unstructured":"Warrack BM, Hnatyshyn S, Ott K-H, Reily MD, Sanders M, Zhang H, Drexler DM (2009) Normalization strategies for metabonomic analysis of urine samples. J Chromatogr B 877(5\u20136):547\u2013552. https:\/\/doi.org\/10.1016\/j.jchromb.2009.01.007","journal-title":"J Chromatogr B"},{"issue":"1","key":"19_CR145","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-27983-0","volume":"8","author":"R Wawrzyniak","year":"2018","unstructured":"Wawrzyniak R, Kosnowska A, Macioszek S, Bartoszewski R, Jan Markuszewski M (2018) New plasma preparation approach to enrich metabolome coverage in untargeted metabolomics: plasma protein bound hydrophobic metabolite release with proteinase K. Sci Rep 8(1):9541. https:\/\/doi.org\/10.1038\/s41598-018-27983-0","journal-title":"Sci Rep"},{"issue":"1","key":"19_CR146","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1007\/s11306-007-0099-6","volume":"4","author":"JA Westerhuis","year":"2008","unstructured":"Westerhuis JA, Hoefsloot HCJ, Smit S, Vis DJ, Smilde AK, van Velzen EJJ, van Duijnhoven JPM, van Dorsten FA (2008) Assessment of PLSDA cross validation. Metabolomics 4(1):81\u201389. https:\/\/doi.org\/10.1007\/s11306-007-0099-6","journal-title":"Metabolomics"},{"issue":"8","key":"19_CR147","doi-asserted-by":"publisher","first-page":"5207","DOI":"10.1021\/acs.analchem.8b05884","volume":"91","author":"L Whiley","year":"2019","unstructured":"Whiley L, Nye LC, Grant I, Andreas N, Chappell KE, Sarafian MH, Misra R, Plumb RS, Lewis MR, Nicholson JK, Holmes E, Swann JR, Wilson ID (2019) Ultrahigh-performance liquid chromatography tandem mass spectrometry with electrospray ionization quantification of tryptophan metabolites and markers of gut health in serum and plasma\u2014application to clinical and epidemiology cohorts. Anal Chem 91(8):5207\u20135216. https:\/\/doi.org\/10.1021\/acs.analchem.8b05884","journal-title":"Anal Chem"},{"issue":"5","key":"19_CR148","doi-asserted-by":"publisher","first-page":"2379","DOI":"10.1021\/jacsau.5c00327","volume":"5","author":"S Wije Munige","year":"2025","unstructured":"Wije Munige S, Bhusal D, Peng Z, Chen D, Yang Z (2025) Developing a cell quenching method to facilitate single cell mass spectrometry metabolomics studies. JACS Au 5(5):2379\u20132387. https:\/\/doi.org\/10.1021\/jacsau.5c00327","journal-title":"JACS Au"},{"issue":"1","key":"19_CR149","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1021\/ac0713510","volume":"80","author":"S Wiklund","year":"2008","unstructured":"Wiklund S, Johansson E, Sj\u00f6str\u00f6m L, Mellerowicz EJ, Edlund U, Shockcor JP, Gottfries J, Moritz T, Trygg J (2008) Visualization of GC\/TOF-MS-based metabolomics data for identification of biochemically interesting compounds using OPLS class models. Anal Chem 80(1):115\u2013122. https:\/\/doi.org\/10.1021\/ac0713510","journal-title":"Anal Chem"},{"issue":"3","key":"19_CR150","doi-asserted-by":"publisher","first-page":"517","DOI":"10.1038\/nprot.2008.11","volume":"3","author":"JM Wiseman","year":"2008","unstructured":"Wiseman JM, Ifa DR, Venter A, Cooks RG (2008) Ambient molecular imaging by desorption electrospray ionization mass spectrometry. Nat Protoc 3(3):517\u2013524. https:\/\/doi.org\/10.1038\/nprot.2008.11","journal-title":"Nat Protoc"},{"issue":"4","key":"19_CR151","doi-asserted-by":"publisher","first-page":"1819","DOI":"10.1152\/physrev.00035.2018","volume":"99","author":"DS Wishart","year":"2019","unstructured":"Wishart DS (2019) Metabolomics for investigating physiological and pathophysiological processes. Physiol Rev 99(4):1819\u20131875.\u2002https:\/\/doi.org\/10.1152\/physrev.00035.2018","journal-title":"Physiol Rev"},{"issue":"D1","key":"19_CR152","doi-asserted-by":"publisher","first-page":"D622","DOI":"10.1093\/nar\/gkab1062","volume":"50","author":"DS Wishart","year":"2022","unstructured":"Wishart DS, Guo A, Oler E, Wang F, Anjum A, Peters H, Dizon R, Sayeeda Z, Tian S, Lee BL, Berjanskii M, Mah R, Yamamoto M, Jovel J, Torres-Calzada C, Hiebert-Giesbrecht M, Lui VW, Varshavi D, Varshavi D, Gautam V (2022) HMDB 5.0: the Human Metabolome Database for 2022. Nucleic Acids Res 50(D1):D622\u2013D631. https:\/\/doi.org\/10.1093\/nar\/gkab1062","journal-title":"Nucleic Acids Res"},{"issue":"8","key":"19_CR153","doi-asserted-by":"publisher","first-page":"616","DOI":"10.1063\/1.1770801","volume":"24","author":"MM Wolff","year":"1953","unstructured":"Wolff MM, Stephens WE (1953) A pulsed mass spectrometer with time dispersion. Rev Sci Instrum 24(8):616\u2013617. https:\/\/doi.org\/10.1063\/1.1770801","journal-title":"Rev Sci Instrum"},{"issue":"1","key":"19_CR154","doi-asserted-by":"publisher","first-page":"92","DOI":"10.2174\/2213235X11301010092","volume":"1","author":"B Worley","year":"2013","unstructured":"Worley B, Powers R (2013) Multivariate analysis in metabolomics. Curr Metabolomics 1(1):92\u2013107. https:\/\/doi.org\/10.2174\/2213235X11301010092","journal-title":"Curr Metabolomics"},{"issue":"2","key":"19_CR155","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1016\/j.ab.2004.09.001","volume":"336","author":"L Wu","year":"2005","unstructured":"Wu L, Mashego MR, van Dam JC, Proell AM, Vinke JL, Ras C, van Winden WA, van Gulik WM, Heijnen JJ (2005) Quantitative analysis of the microbial metabolome by isotope dilution mass spectrometry using uniformly 13C-labeled cell extracts as internal standards. Anal Biochem 336(2):164\u2013171. https:\/\/doi.org\/10.1016\/j.ab.2004.09.001","journal-title":"Anal Biochem"},{"key":"19_CR156","doi-asserted-by":"publisher","unstructured":"Xia J, Wishart DS (2011) Metabolomic data processing, analysis, and interpretation using MetaboAnalyst. Curr Protoc Bioinf 34(1) https:\/\/doi.org\/10.1002\/0471250953.bi1410s34","DOI":"10.1002\/0471250953.bi1410s34"},{"issue":"12","key":"19_CR157","doi-asserted-by":"publisher","first-page":"e81144","DOI":"10.1371\/journal.pone.0081144","volume":"8","author":"R Yang","year":"2013","unstructured":"Yang R, Dong J, Guo H, Li H, Wang S, Zhao H, Zhou W, Yu S, Wang M, Chen W (2013) Rapid and precise measurement of serum branched-chain and aromatic amino acids by isotope dilution liquid chromatography tandem mass spectrometry. PLoS One 8(12):e81144. https:\/\/doi.org\/10.1371\/journal.pone.0081144","journal-title":"PLoS One"},{"key":"19_CR158","doi-asserted-by":"publisher","first-page":"369","DOI":"10.1016\/B978-0-12-416618-9.00019-4","volume":"542","author":"J Zhang","year":"2014","unstructured":"Zhang J, Ahn WS, Gameiro PA, Keibler MA, Zhang Z, Stephanopoulos G (2014) 13C isotope-assisted methods for quantifying glutamine metabolism in cancer cells. Methods Enzymol 542:369\u2013389. https:\/\/doi.org\/10.1016\/B978-0-12-416618-9.00019-4","journal-title":"Methods Enzymol"},{"key":"19_CR159","doi-asserted-by":"publisher","unstructured":"Zhao F, Wang Z, Huang H (2024) Physical cell disruption technologies for intracellular compound extraction from microorganisms. Processes 12(10). https:\/\/doi.org\/10.3390\/pr12102059","DOI":"10.3390\/pr12102059"},{"issue":"23","key":"19_CR160","doi-asserted-by":"publisher","first-page":"6362","DOI":"10.1039\/C6AN01753C","volume":"141","author":"J Zhou","year":"2016","unstructured":"Zhou J, Yin Y (2016) Strategies for large-scale targeted metabolomics quantification by liquid chromatography-mass spectrometry. Analyst 141(23):6362\u20136373. https:\/\/doi.org\/10.1039\/C6AN01753C","journal-title":"Analyst"},{"issue":"1","key":"19_CR161","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-34537-6","volume":"13","author":"Z Zhou","year":"2022","unstructured":"Zhou Z, Luo M, Zhang H, Yin Y, Cai Y, Zhu Z-J (2022) Metabolite annotation from knowns to unknowns through knowledge-guided multi-layer metabolic networking. Nat Commun 13(1):6656. https:\/\/doi.org\/10.1038\/s41467-022-34537-6","journal-title":"Nat Commun"},{"key":"19_CR162","doi-asserted-by":"publisher","first-page":"3327","DOI":"10.1016\/j.csbj.2024.09.001","volume":"23","author":"B Zhu","year":"2024","unstructured":"Zhu B, Li Z, Jin Z, Zhong Y, Lv T, Ge Z, Li H, Wang T, Lin Y, Liu H, Ma T, Wang S, Liao J, Fan X (2024) Knowledge-based in silico fragmentation and annotation of mass spectra for natural products with MassKG. Comput Struct Biotechnol J 23:3327\u20133341. https:\/\/doi.org\/10.1016\/j.csbj.2024.09.001","journal-title":"Comput Struct Biotechnol J"},{"issue":"3","key":"19_CR163","doi-asserted-by":"publisher","first-page":"451","DOI":"10.1038\/nprot.2013.004","volume":"8","author":"Z-J Zhu","year":"2013","unstructured":"Zhu Z-J, Schultz AW, Wang J, Johnson CH, Yannone SM, Patti GJ, Siuzdak G (2013) Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database. Nat Protoc 8(3):451\u2013460. https:\/\/doi.org\/10.1038\/nprot.2013.004","journal-title":"Nat Protoc"},{"issue":"13","key":"19_CR164","doi-asserted-by":"publisher","first-page":"3265","DOI":"10.1021\/ja973478k","volume":"120","author":"RA Zubarev","year":"1998","unstructured":"Zubarev RA, Kelleher NL, McLafferty FW (1998) Electron capture dissociation of multiply charged protein cations. a nonergodic process. J Am Chem Soc 120(13):3265\u20133266. https:\/\/doi.org\/10.1021\/ja973478k","journal-title":"J Am Chem Soc"}],"container-title":["Advances in Experimental Medicine and Biology","Cancer Metabolic Remodeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-032-12166-0_19","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,11]],"date-time":"2026-07-11T11:15:13Z","timestamp":1783768513000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/978-3-032-12166-0_19"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"ISBN":["9783032121653","9783032121660"],"references-count":164,"URL":"https:\/\/doi.org\/10.1007\/978-3-032-12166-0_19","relation":{},"ISSN":["0065-2598","2214-8019"],"issn-type":[{"value":"0065-2598","type":"print"},{"value":"2214-8019","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]},"assertion":[{"value":"12 July 2026","order":1,"name":"first_online","label":"First Online","group":{"name":"ChapterHistory","label":"Chapter History"}}]}}