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. 2021 Jun 8;9:682743. doi: 10.3389/fchem.2021.682743

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Copyright © 2021 Lloyd Williams and Rijs.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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IMS-MS data can provide (A) experimental drift times and masses. These can be converted to (B) Ω_exp values and (C) empirical formula for structure prediction. The predicted structures can then have (D) Ω_calc values predicted and compared to the Ω_exp values to give (E) confident structural assignment of the observed ions.