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. 2020 Nov 12;10(11):457. doi: 10.3390/metabo10110457

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Discrimination of different functional groups by derivatisation. (a) Scheme illustrating the accessibility of different functional groups towards silylation (MSTFA) and methoxymation (MeOX). (b,c) Pairwise comparison of retention indices (RI) and reverse match factor (RMF) for metabolites with sum formula $C_{3} H_{7} {NO}_{2}$ (detected as 2-TMS product) (b) and metabolites with sum formula $C_{4} H_{9} {NO}_{2}$ (c). ΔRI: difference in retention index, stored in the GMD for metabolites with comparable derivatisation states (similar RI window), RMF: similarity of mass spectra obtained in pairwise comparison (0: no similarity—1000: equality).