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. 2023 Dec 16;14(5):100921. doi: 10.1016/j.jpha.2023.12.011

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© 2023 The Author(s)

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Fig. 3 — Correlation and deviation analysis of collision cross-sections (CCS) measurement. (A, B) Correlation between traveling wave ion mobility spectrometry (TWIMS)-derived CCS values (^TWCCS_N2 values) for all the studied ions and predicted CCS values from computational machine learning (AllCCS) in negative electrospray ionization (ESI⁻) (A) and positive electrospray ionization (ESI⁺) (B) modes. (C, D) Percentage relative plots display ΔCCS deviations between the measured ^TWCCS_N2 values in this study and the literature drift tube ion mobility spectrometry (DTIMS)-derived CCS values (C) and TWIMS-derived CCS values (D). Glu6P: glucose-6-phosphate; AMP: adenosine monophosphate; cAMP: cyclic AMP.