Abstract
The main techniques, approaches, methods, and information products used in recent years for the identification of chemical compounds are summarized. The methodology used in target analysis has largely remained unchanged; only the identification criteria have undergone some adjustments. The scope of research in non-target analysis has been significantly expanded. In this case, the main problems lie in revealing candidates for identification. These versions are tested against typical criteria of target analysis. Effective search for suitable candidate compounds has become possible with the apearance of modern high-resolution chromatography–mass spectrometers and progress in informatics. The latter includes the development of algorithms and programs for processing chromatographic and mass spectrometric data; comparing them with reference values; and predicting mass spectra, retention parameters, and other quantities. Chemical databases enable the assessment of the prevalence of chemical compounds and, correspondingly, their potential as candidates for identification.
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REFERENCES
Milman, B.L., TrAC, Trends Anal. Chem., 2005, vol. 24, no. 6, p. 493. https://doi.org/10.1016/j.trac.2005.03.013
Milman, B.L., Vvedenie v khimicheskuyu identifikatsiyu (Introduction into Chemical Identification), St. Petersburg: VVM, 2008.
Milman, B.L., Chemical Identification and Its Quality Assurance, Berlin: Springer, 2011.
Milman, B.L. and Zhurkovich, I.K., Anal. Kontrol’, 2020, vol. 24, no. 3, p. 164. https://doi.org/10.15826/analitika.2020.24.3.003
Milman, B.L. and Zhurkovich, I.K., J. Anal. Chem., 2022, vol. 77, no. 5, p. 537.
Monge, M.E., Dodds, J.N., Baker, E.S., Edison, A.S., and Fernandez, F.M., Annu. Rev. Anal. Chem., 2019, vol. 12, p. 177.
Molyneux, R.J., Beck, J.J., Colegate, S.M., Edgar, J.A., Gaffield, W., Gilbert, J., Hofmann, T., McConnell, L.L., and Schieberle, P., Pure Appl. Chem., 2019, vol. 91, no. 8, p. 1417. https://doi.org/10.1515/pac-2017-1204
Nash, W.J. and Dunn, W.B., TrAC, Trends Anal. Chem., 2019, vol. 120, p. 115324. https://doi.org/10.1016/j.trac.2018.11.022
Place, B.J., Ulrich, E.M., Challis, J.K., Chao, A., Du, B., Favela, K., Feng, Y.L., Fisher, C.M., Gardinali, P., Hood, A., Knolhoff, A.M., McEachran, A.D., Nason, S.L., Newton, S.R., Ng, B., Nuñez, J., Peter, K.T., Phillips, A.L., Quinete, N., Renslow, R., Sobus, J.R., Sussman, E.M., Warth, B., Wickramasekara, S., and Williams, A.J., Anal. Chem., 2021, vol. 93, no. 49, p. 16289. https://doi.org/10.1021/acs.analchem.1c02660
Tian, Z., Liu, F., Li, D., Fernie, A.R., and Chen, W., Comput. Struct. Biotechnol. J., 2022, vol. 20, p. 5085. https://doi.org/10.1016/j.csbj.2022.09.004
De Jonge, N.F., Mildau, K., Meijer, D., Louwen, J.J., Bueschl, C., Huber, F., and Van der Hooft, J.J., Metabolomics, 2022, vol. 18, no. 12, p. 103. https://doi.org/10.1007/s11306-022-01963-y
Cai, Y., Zhou, Z., and Zhu, Z.J., TrAC, Trends Anal. Chem., 2023, vol. 158, 116903. https://doi.org/10.1016/j.trac.2022.116903
ZINC20. https://zinc20.docking.org. Accessed March 18, 2023.
Reference Materials. http://www.sigmaaldrich.com/RU/en/products/analytical-chemistry/reference-materials. Accessed March 18, 2023.
Sumner, L.W., Amberg, A., Barrett, D., Beale, M.H., Beger, R., Daykin, C.A., Fan, T.W.M., Fiehn, O., Goodacre, R., Griffin, J.L., Hankemeier, T., Hardy, N., Harnly, J., Higashi, R., Kopka, J., Lane, A.N., Lindon, J.C., Marriott, P., Nicholls, A.W., Reily, M.D., Thaden, J.J., and Viant, M.R., Metabolomics, 2007, vol. 3, p. 211. https://doi.org/10.1007/s11306-007-0082-2
Schymanski, E.L., Jeon, J., Gulde, R., Fenner, K., Ruf, M., Singer, H.P., and Hollender, J., Environ. Sci. Technol., 2014, vol. 48, no. 4, p. 2097. https://doi.org/10.1021/es5002105
Alygizakis, N., Lestremau, F., Gago-Ferrero, P., Gil-Solsona, R., Arturi, K., Hollender, J., Schymanski, E.L., Dulio, V., Slobodnik, J., and Thomaidis, N.S., TrAC, Trends Anal. Chem., 2023, vol. 159, p. 116944. https://doi.org/10.1016/j.trac.2023.116944
Methods, Method Verification and Validation. https://www.fda.gov/media/73920/download. Accessed March 19, 2023.
Analytical Quality Control and Method Validation Procedures for Pesticide Residues Analysis in Food and Feed. https://www.eurl-pesticides.eu/userfiles/file/EurlALL/SANTE_11312_2021.pdf. Accessed March 19, 2023.
Minimum Criteria for Chromatographic–Mass Spectrometric Confirmation of the Identity of Analytes for Doping Control Purposes. http://www.wada-ama.org/sites/default/files/2023-02/td2023idcrv1.1_eng_final.pdf. Accessed March 19, 2023.
Milman, B.L. and Zhurkovich, I.K., Mass Spectrom. Lett., 2018, vol. 9, no. 3, p. 73. https://doi.org/10.5478/MSL.2018.9.3.73
Lehotay, S.J., Anal. Bioanal. Chem., 2022, vol. 414, no. 1, p. 287. https://doi.org/10.1007/s00216-021-03380-x
PubChem. https://pubchem.ncbi.nlm.nih.gov. Accessed March 20, 2023.
Duhrkop, K., Nothias, L.F., Fleischauer, M., Reher, R., Ludwig, M., Hoffmann, M.A., Petras, D., Gerwick, W.H., Rousu, J., Dorrestein, P.C., and Bocker, S., Nat. Biotechnol., 2021, vol. 39, no. 4, p. 462. https://doi.org/10.1038/s41587-020-0740-8
Rey-Stolle, F., Dudzik, D., Gonzalez-Riano, C., Fernandez-Garcia, M., Alonso-Herranz, V., Rojo, D., Barbas, C., and Garcia, A., Anal. Chim. Acta, 2022, vol. 1210, p. 339043. https://doi.org/10.1016/j.aca.2021.339043
Caballero-Casero, N., Belova, L., Vervliet, P., Antignac, J.P., Castano, A., Debrauwer, L., Lopez, M.E., Huber, C., Klanova, J., Krauss, M., Lommen, A., Mol, H.G.J., Oberacher, H., Pardo, O., Price, E.J., Reinstadler, V., Vitale, C.M., Van Nuijs, A.L.N., and Covaci, A., TrAC, Trends Anal. Chem., 2021, vol. 136, p. 116201. https://doi.org/10.1016/j.trac.2021.116201
Misra, B.B., New software tools, databases, and resources in metabolomics: updates from 2020, Metabolomics, 2021, vol. 17, no. 5, p. 49. https://doi.org/10.1007/s11306-021-01796-1
Milman, B.L. and Zhurkovich, I.K., TrAC, Trends Anal. Chem., 2017, vol. 97, p. 179. https://doi.org/10.1016/j.trac.2017.09.013
CAS. https://www.cas.org/about/cas-content. Accessed March 20, 2023.
ChemSpider. http://www.chemspider.com. Accessed March 20, 2023.
CompTox Chemistry Dashboard. https://comptox.epa.gov/dashboard. Accessed March 20, 2023.
NORMAN-SLE. http://www.norman-network.com/?q=node/236. Accessed March 20, 2023.
The Human Metabolome Database (HMDB). https://hmdb.ca. Accessed March 20, 2023.
Sorokina, M. and Steinbeck, C., J. Cheminf., 2020, vol. 12, no. 1, p. 20. https://doi.org/10.1186/s13321-020-00424-9
FooDB. https://foodb.ca/compounds. Accessed March 20, 2023.
O’Shea, K. and Misra, B.B., Metabolomics, 2020, vol. 16, no. 3, p. 35. https://doi.org/10.1007/s11306-020-01657-3
Banimfreg, B.H., Shamayleh, A., and Alshraideh, H., Metabolites, 2022, vol. 12, no. 10, p. 1002. https://doi.org/10.3390/metabo12101002
Ludwig, M., Doctoral Dissertation, Jena: Friedrich-Schiller-Univ., 2020. http://www.db-thueringen.de/ servlets/MCRFileNodeServlet/dbt_derivate_00050369/dissludwig.pdf. Accessed March 20, 2023.
Milman, B.L. and Konopelko, L.A., Fresenius’ J. Anal. Chem., 2000, vol. 367, p. 621. https://doi.org/10.1007/s002160000426
Milman, B.L. and Kovrizhnych, M.A., Fresenius’ J. Anal. Chem., 2000, vol. 367, p. 629. https://doi.org/10.1007/s002160000427
Milman, B.L., Anal. Chem., 2002, vol. 74, no. 7, p. 1484. https://doi.org/10.1021/ac010611p
Milman, B.L., J. Chem. Inf. Model., 2005, vol. 45, no. 5, p. 1153. https://doi.org/10.1021/ci049716u
Little, J.L., Cleven, C.D., and Brown, S.D., J. Am. Soc. Mass Spectrom., 2011, vol. 22, no. 2, p. 348.https://doi.org/10.1007/s13361-010-0034-3
Little, J.L., Williams, A.J., Pshenichnov, A., and Tk-achenko, V., J. Am. Soc. Mass Spectrom., 2012, vol. 23, no. 1, p. 179. https://doi.org/10.1007/s13361-011-0265-y
Ridder, L., Van der Hooft, J.J.J., and Verhoeven, S., Mass Spectrom., 2014, vol. 3, no. 2, p. 0033. https://doi.org/10.5702/massspectrometry.S0033
Woldegebriel, M. and Vivo-Truyols, G., Anal. Chem., 2016, vol. 88, no. 19, p. 9843. https://doi.org/10.1021/acs.analchem.6b03026
Ruttkies, C., Schymanski, E.L., Wolf, S., Hollender, J., and Neumann, S., J. Cheminf., 2016, vol. 8, no. 1, p. 3. https://doi.org/10.1186/s13321-016-0115-9
Blaženović, I., Kind, T., Torbašinović, H., Obrenović, S., Mehta, S.S., Tsugawa, H., Wermuth, T., Schauer, N., Jahn, M., Biedendieck, R., Jahn, D., and Fiehn, O., J. Cheminf., 2017, vol. 9, p. 32. https://doi.org/10.1186/s13321-017-0219-x
McEachran, A.D., Chao, A., Al-Ghoul, H., Lowe, C., Grulke, C., Sobus, J.R., and Williams, A.J., Metabolites, 2020, vol. 10, no. 6, p. 260. https://doi.org/10.3390/metabo10060260
Milman, B.L., Ostrovidova, E.V., and Zhurkovich, I.K., J. Anal. Chem., 2021, vol. 76, p. 1477. https://doi.org/10.1134/S1061934821130086
Milman, B.L. and Zhurkovich, I.K., Analitika, 2020, vol. 10, no. 6, p. 464. https://doi.org/10.22184/2227-572X.2020.10.6.464.469
Milman, B.L. and Zhurkovich, I.K., Molecules, 2021, vol. 26, no. 8, p. 2394. https://doi.org/10.3390/molecules26082394
Schymanski, E.L., Kondic, T., Neumann, S., Thiessen, P.A., Zhang, J., and Bolton, E.E., J. Cheminf., 2021, vol. 13, no. 1, p. 19. https://doi.org/10.1186/s13321-021-00489-0
Milman, B.L. and Zhurkovich, I.K., Analitika, 2023, vol. 13, no. 1, p. 56. https://doi.org/10.22184/2227-572X.2023.13.1.56.59
Hoffmann, M.A., Kretschmer, F., Ludwig, M., and Bocker, S., Metabolites, 2023, vol. 13, no. 3, p. 314. https://doi.org/10.3390/metabo13030314
Cave, J.R., Parker, E., Lebrilla, C., and Waterhouse, A.L., J. Agric. Food Chem., 2019, vol. 67, no. 48, p. Ñ. 13318. https://doi.org/10.1021/acs.jafc.9b04384
Milman, B.L. and Zhurkovich, I.K., TrAC, Trends Anal. Chem., 2016, vol. 80, p. 636. https://doi.org/10.1016/j.trac.2016.04.024
Bittremieux, W., Wang, M., and Dorrestein, P.C., Metabolomics, 2022, vol. 18, no. 12, p. 94. https://doi.org/10.1007/s11306-022-01947-y
Samokhin, A., Sotnezova, K., and Revelsky, I., Eur. J. Mass Spectrom., 2019, vol. 25, no. 6, p. 439. https://doi.org/10.1177/1469066719855503
Chua, C.K., Lv, Y., Zhao, W., Ren, Y., and Zhang, H.J., Int. J. Mass Spectrom. Ion Processes, 2020, vol. 451, 116321. https://doi.org/10.1016/j.ijms.2020.116321
Samokhin, A.S. and Matyushin, D.D., Rapid Commun. Mass Spectrom., 2023, vol. 37, no. 3, e9437. https://doi.org/10.1002/rcm.9437
Oberacher, H., Sasse, M., Antignac, J.P., Guitton, Y., Debrauwer, L., Jamin, E.L., Schulze, T., Krauss, M., Covaci, A., Caballero-Casero, N., Rousseau, K., Damont, A., Fenaille, F., Lamoree, M., and Schymanski, E.L., Environ. Sci. Eur., 2020, vol. 32, p. 43. https://doi.org/10.1186/s12302-020-00314-9
Krettler, C.A. and Thallinger, G.G., Briefings Bioinf., 2021, vol. 22, no. 6, bbab073. https://doi.org/10.1093/bib/bbab073
Milman, B.L., TrAC, Trends Anal. Chem., 2015, vol. 69, p. 24. https://doi.org/10.1016/j.trac.2014.12.009
Montenegro-Burke, J.R., Guijas, C., and Siuzdak, G., in Computational Methods and Data Analysis for Metabolomics, Li, S., Ed., New York: Humana, 2020, p. 149. https://doi.org/10.1007/978-1-0716-0239-3_9
m/zCloud. https://www.mzcloud.org. Accessed March 22, 2023.
MassBank. https://massbank.eu/MassBank/Contents. Accessed March 22, 2023.
Lee, S., Hwang, S., Seo, M., Shin, K.B., Kim, K.H., Park, G.W., Kim, J.Y., Yoo, J.S., and No, K.T., Phytochemistry, 2020, vol. 177, 112427. https://doi.org/10.1016/j.phytochem.2020.112427
Davidsen, A., Mardal, M., Linnet, K., and Dalsgaard, P.W., PloS One, 2020, vol. 15, no. 11, p. e0242224. https://doi.org/10.1371/journal.pone.0242224
Li, Y., Zhu, W., Xiang, Q., Kim, J., Dufresne, C., Liu, Y., Li, T., and Chen, S., Int. J. Mol. Sci., 2023, vol. 24, no. 3, p. 2249. https://doi.org/10.3390/ijms24032249
Tada, I., Tsugawa, H., Meister, I., Zhang, P., Shu, R., Katsumi, R., Wheelock, C.E., Arita, M., and Chaleckis, R., Metabolites, 2019, vol. 9, no. 11, p. 251. https://doi.org/10.3390/metabo9110251
King, E., Overstreet, R., Nguyen, J., and Ciesielski, D., J. Chem. Inf. Model., 2022, vol. 62, no. 16, p. 3724. https://doi.org/10.1021/acs.jcim.2c00620
Kim, S., Kato, I., and Zhang, X., Metabolites, 2022, vol. 12, no. 8, p. 694. https://doi.org/10.3390/metabo12080694
Bittremieux, W., Schmid, R., Huber, F., Van der Hooft, J.J., Wang, M., and Dorrestein, P.C., J. Am. Soc. Mass Spectrom., 2022, vol. 33, no. 9, p. 1733. https://doi.org/10.1021/jasms.2c00153
Li, Y., Kind, T., Folz, J., Vaniya, A., Mehta, S.S., and Fiehn, O., Nat. Methods, 2021, vol. 18, no. 12, p. 1524. https://doi.org/10.1038/s41592-021-01331-z
Roberts, M.J., Moorthy, A.S., Sisco, E., and Kearsley, A.J., Anal. Chim. Acta, 2022, vol. 1230. https://doi.org/10.1016/j.aca.2022.340247
Matyushin, D.D., Sholokhova, A.Y., and Buryak, A.K., Anal. Chem., 2020, vol. 92, no. 17, p. 11818. https://doi.org/10.1021/acs.analchem.0c02082
Huber, F., Van der Burg, S., Van der Hooft, J.J., and Ridder, L., J. Cheminf., 2021, vol. 13, no. 1, p. 84. https://doi.org/10.1186/s13321-021-00558-4
GNPS. https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp. Accessed March 23, 2023.
Aksenov, A.A., Lab. Proizvod., 2019, no. 6, p. 8. https://doi.org/10.32757/2619-0923.2019.6.10.8.15
Quinlan, Z.A., Koester, I., Aron, A.T., Petras, D., Aluwihare, L.I., Dorrestein, P.C., Nelson, C.E., and Kelly, L.W., Metabolites, 2022, vol. 12, no. 12, p. 1275. https://doi.org/10.3390/metabo12121275
Neto, F.C. and Raftery, D., Anal. Chem., 2021, vol. 93, no. 35, p. 12001. https://doi.org/10.1021/acs.analchem.1c02041
Elie, N., Santerre, C., and Touboul, D., Anal. Chem., 2019, vol. 91, no. 18, p. 11489. https://doi.org/10.1021/acs.analchem.9b02802
Olivon, F., Elie, N., Grelier, G., Roussi, F., Litaudon, M., and Touboul, D., Anal. Chem., 2018, vol. 90, no. 23, p. 13900. https://doi.org/10.1021/acs.analchem.8b03099
Chen, L., Lu, W., Wang, L., Xing, X., Chen, Z., Teng, X., Zeng, X., Muscarella, A.D., Shen, Y., Cowan, A., McReynolds, M.R., Kennedy, B.J., Lato, A.M., Campagna, S.R., Singh, M., and Rabinowitz, J.D., Nat. Methods, 2021, vol. 18, no. 11, p. 1377. https://doi.org/10.1038/s41592-021-01303-3
Zhou, Z., Luo, M., Zhang, H., Yin, Y., Cai, Y., and Zhu, Z.J., Nat. Commun., 2022, vol. 13, p. 6656. https://doi.org/10.1038/s41467-022-34537-6
Treen, D.G., Wan, M., Xing, S., Louie, K.B., Huan, T., Dorrestein, P.C., Northen, T.R., and Bowen, B.P., Nat. Commun., 2022, vol. 13, p. 2510. https://doi.org/10.1038/s41467-022-30118-9
Ljoncheva, M., Stepisnik, T., Dzeroski, S., and Kosjek, T., Trends Environ. Anal. Chem., 2020, vol. 28, e00099. https://doi.org/10.1016/j.teac.2020.e00099
Fan, Z., Alley, A., Ghaffari, K., and Ressom, H.W., Metabolomics, 2020, vol. 16, p. 104. https://doi.org/10.1007/s11306-020-01726-7
Young, A., Wang, B., and Rost, H., arXiv:2111.04824, 2021. https://doi.org/10.48550/arXiv.2111.04824
Murphy, M., Jegelka, S., Fraenkel, E., Kind, T., Healey, D., and Butler, T., arXiv:2301.11419, 2023. https://doi.org/10.48550/arXiv.2301.11419
Hoffmann, M.A., Nothias, L.F., Ludwig, M., Fleischauer, M., Gentry, E.C., Witting, M., Dorrestein, P.C., Duhrkop, K., and Bocker, S., Nat. Biotechnol., 2022, vol. 40, no. 3, p. 411. https://doi.org/10.1038/s41587-021-01045-9
Bremer, P.L., Vaniya, A., Kind, T., Wang, S., and Fiehn, O., J. Chem. Inf. Model., 2022, vol. 62, no. 17, p. 4049. https://doi.org/10.1021/acs.jcim.2c00936
Milman, B.L., Ostrovidova, E.V., and Zhurkovich, I.K., Mass Spectrom. Lett., 2019, vol. 10, no. 3, p. 93. https://doi.org/10.5478/msl.2019.10.3.93
Wang, F., Liigand, J., Tian, S., Arndt, D., Greiner, R., and Wishart, D.S., Anal. Chem., 2021, vol. 93, no. 34, p. 11692. https://doi.org/10.1021/acs.analchem.1c01465
Koopman, J. and Grimme, S., J. Am. Soc. Mass Spectrom., 2021, vol. 32, no. 7, p. 1735. https://doi.org/10.1021/jasms.1c00098
Schnegotzki, R., Koopman, J., Grimme, S., and Sussmuth, R.D., Chem.—Eur. J., 2022, vol. 28, no. 27. https://doi.org/10.1002/chem.202200318
Duhrkop, K., Fleischauer, M., Ludwig, M., Aksenov, A.A., Melnik, A.V., Meusel, M., Dorrestein, P.C., Rousu, J., and Bocker, S., Nat. Methods, 2019, vol. 16, no. 4, p. 299. https://doi.org/10.1038/s41592-019-0344-8
Stravs, M.A., Duhrkop, K., Bocker, S., and Zamboni, N., Nat. Methods, 2022, vol. 19, no. 7, p. 865. https://doi.org/10.1038/s41592-022-01486-3
Zulfiqar, M., Gadelha, L., Steinbeck, C., Sorokina, M., and Peters, K., J. Cheminf., 2023, vol. 15, p. 32. https://doi.org/10.1186/s13321-023-00695-y
Liu, Y., De Vijlder, T., Bittremieux, W., Laukens, K., and Heyndrickx, W., Rapid Commun. Mass Spectrom., 2021, p. e9120. https://doi.org/10.1002/rcm.9120
Niessen, W.M.A. and Correa, C.R.A., Interpretation of MS-MS Mass Spectra of Drugs and Pesticides, Hoboken: Wiley, 2017. https://toc.library.ethz.ch/objects/pdf03/e01_978-1-118-50018-7_01.pdf. Accessed March 24, 2023.
Steckel, A. and Schlosser, G., Molecules, 2019, vol. 24, no. 3, p. 611. https://doi.org/10.3390/molecules24030611
Matyushin, D.D. and Buryak, A.K., IEEE Access, 2020, vol. 8, p. 223140. https://doi.org/10.1109/access.2020.3045047
Matyushin, D.D., Sholokhova, A.Y., Karnaeva, A.E., and Buryak, A.K., Chemom. Intell. Lab. Syst., 2020, vol. 202, p. 104042. https://doi.org/10.1016/j.chemolab.2020.104042
Kireev, A., Osipenko, S., Mallard, G., Nikolaev, E., and Kostyukevich, Y., Separations, 2022, vol. 9, no. 10, p. 265. https://doi.org/10.3390/separations9100265
Domingo-Almenara, X., Guijas, C., Billings, E., Montenegro-Burke, J.R., Uritboonthai, W., Aisporna, A.E., Chen, E., Benton, H.P., and Siuzdak, G., Nat. Commun., 2019, vol. 10, no. 1, p. 5811. https://doi.org/10.1038/s41467-019-13680-7
Witting, M. and Bocker, S., J. Sep. Sci., 2020, vol. 43, nos. 9–10, p. 1746. https://doi.org/10.1002/jssc.202000060
Bonini, P., Kind, T., Tsugawa, H., Barupal, D.K., and Fiehn, O., Anal. Chem., 2020, vol. 92, no. 11, p. 7515. https://doi.org/10.1021/acs.analchem.9b05765
Fedorova, E.S., Matyushin, D.D., Plyushchenko, I.V., Stavrianidi, A.N., and Buryak, A.K., J. Chromatogr. A, 2022, vol. 1664, 462792. https://doi.org/10.1016/j.chroma.2021.462792
Osipenko, S., Nikolaev, E., and Kostyukevich, Y., Separations, 2022, vol. 9, no. 10, p. 291. https://doi.org/10.3390/separations9100291
Lenski, M., Maallem, S., Zarcone, G., Garcon, G., Lo-Guidice, J.M., Antherieu, S., and Allorge, D., Metabolites, 2023, vol. 13, no. 2, p. 282. https://doi.org/10.3390/metabo13020282
Bouwmeester, R., Martens, L., and Degroeve, S., Anal. Chem., 2020, vol. 92, no. 9, p. 6571. https://doi.org/10.1021/acs.analchem.0c00233
Paglia, G., Smith, A.J., and Astarita, G., Mass Spectrom. Rev., 2022, vol. 41, no. 5, p. 722. https://doi.org/10.1002/mas.21686
Belova, L., Caballero-Casero, N., Van Nuijs, A.L., and Covaci, A., Anal. Chem., 2021, vol. 93, no. 16, p. 6428. https://doi.org/10.1021/acs.analchem.1c00142
Hohrenk, L., Itzel, F., Baetz, N., Tuerk, J., Vosough, M., and Schmidt, T.C., Anal. Chem., 2019, vol. 92, no. 2, p. 1898. https://doi.org/10.1021/acs.analchem.9b04095
Dekermanjian, J., Labeikovsky, W., Ghosh, D., and Kechris, K., Metabolites, 2021, vol. 11, no. 10, p. 678. https://doi.org/10.3390/metabo11100678
Schymanski, E.L., Singer, H.P., Slobodnik, J., Ipolyi, I.M., Oswald, P., Krauss, M., Schulze, T., Haglund, P., Letzel, T., Grosse, S., Thomaidis, N.S., Bletsou, A., Zwiener, C., Ibanez, M., Portoles, T., De Boer, R., Reid, M.J., Onghena, M., Kunkel, U., Schulz, W., Guillon, A., Noyon, N., Leroy, G., Bados, P., Bogialli, S., Stipanicev, D., Rostkowski, P., and Hollender, J., Anal. Bioanal. Chem., 2015, vol. 407, p. 6237. https://doi.org/10.1007/s00216-015-8681-7
CASMI. http://www.casmi-contest.org/2022/index.shtml. Accessed March 25, 2023.
Pezzatti, J., Gonzalez-Ruiz, V., Boccard, J., Guillarme, D., and Rudaz, S., Metabolites, 2020, vol. 10, no. 11, p. 464. https://doi.org/10.3390/metabo10110464
Clark, T.N., Houriet, J., Vidar, W.S., Kellogg, J.J., Todd, D.A., Cech, N.B., and Linington, R.G., J. Nat. Prod., 2021, vol. 84, no. 3, p. 824. https://doi.org/10.1021/acs.jnatprod.0c01376
Wong, J.W., Wang, J., Chang, J.S., Chow, W., Carlson, R., Rajski, L., Fernandez-Alba, A.R., Self, R., Cooke, W.K., Lock, C.M., Mercer, G.E., Mastovska, K., Schmitz, J., Vaclavik, L., Li, L., Panawennage, D., Pang, G.F., Zhou, H., Miao, S., Ho, C., Lam, T.C.H., To, Y.B.S., Zomer, P., Hung, Y.C., Lin, S.W., Liao, C.D., Culberson, D., Taylor, T., Wu, Y., Yu, D., Lim, P.L., Wu, Q., Schirle-Keller, J.P.X., Williams, S.M., Johnson, Y.S., Nason, S.L., Ammirata, M., Eitzer, B.D., Willis, M., Wyatt, S., Kwon, S.Y., Udawatte, N., Priyasantha, K., Wan, P., Filigenzi, M.S., Bakota, E.L., Sumarah, M.W., Renaud, J.B., Parinet, J., Bire, R., Hort, V., Prakash, S., Conway, M., Pyke, J.S., Yang, D.H.D., Jia, W., Zhang, K., and Hayward, D.G., J. Agric. Food Chem., 2021, vol. 69, no. 44, p. 13200. https://doi.org/10.1021/acs.jafc.1c04437
Anderson, B.G., Raskind, A., Habra, H., Kennedy, R.T., and Evans, C.R., Anal. Chem., 2021, vol. 93, no. 48, p. 15840. https://doi.org/10.1021/acs.analchem.1c02149
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The work was carried out in accordance with the thematic plan of applied and scientific research and development in the field of healthcare within the State Assignment of the Federal Medical Biological Agency of Russia (code 64.001.23.800).
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Milman, B.L., Zhurkovich, I.K. New Trends in Chemical Identification Methodology. J Anal Chem 79, 119–133 (2024). https://doi.org/10.1134/S1061934824020126
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DOI: https://doi.org/10.1134/S1061934824020126