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180917_IMS-reporting_final.pdf (1.37 MB)
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Recommendations for Reporting Ion Mobility Mass Spectrometry Measurements

preprint
revised on 24.09.2018 and posted on 24.09.2018 by Valerie Gabelica, Alexandre A. Shvartsburg, Carlos Afonso, Perdita E. Barran, Justin L. P. Benesch, Christian Bleiholder, Michael T. Bowers, Aivett Bilbao, Matthew F. Bush, J. Larry Campbell, Iain D. G. Campuzano, Tim J. Causon, Brian H. Clowers, Colin Creaser, Edwin De Pauw, Johann Far, Francisco Fernandez-Lima, John C. Fjeldsted, Kevin Giles, Michael Groessl, Christopher J. Hogan, Jr., Stephan Hann, Hugh I. Kim, Ruwan T. Kurulugama, Jody C. May, John A. McLean, Kevin Pagel, Keith Richardson, Mark. E. Ridgeway, Frédéric Rosu, Frank Sobott, Konstantinos Thalassinos, Stephen J. Valentine, Thomas Wyttenbach
Here we present a guide on ion mobility mass spectrometry experiments, which covers both linear and nonlinear methods: what is measured, how the measurements are done, and how to report the results, including the uncertainties on mobility and collision cross section values. The guide aims to clarify some possibly confusing concepts, and the reporting recommendations should help researchers, authors and reviewers to contribute comprehensive reports, so that the ion mobility data can be reused more confidently. Starting from the concept of the definition of the measurand, we emphasize that (i) mobility values (K0) depend intrinsically on ion structure, the nature of the bath gas, temperature, and E/N, (ii) ion mobility does not measure surfaces directly, but collision cross section (CCS) values are derived from mobility values using a physical model, (iii) methods relying on calibration are empirical (and thus may provide method-dependent results) only if the gas nature, temperature or E/N cannot match those of the primary method. Our analysis highlights the urgency of a community effort towards establishing primary standards and reference materials for ion mobility, and provides recommendations to do so.


Funding

EU COST BM1403

History

Email Address of Submitting Author

valerie.gabelica@inserm.fr

Institution

Inserm, CNRS & Université de Bordeaux

Country

France

ORCID For Submitting Author

0000-0001-9496-0165

Declaration of Conflict of Interest

Valérie Gabelica, Carlos Afonso, Perdita Barran, Justin L. P. Benesch, Christian Bleiholder, Michael T. Bowers, Aivett Bilbao, Matthew F. Bush, Iain D. G. Campuzano, Colin S. Creaser, Edwin De Pauw, Johann Far, Francisco Fernandez-Lima, Hugh I. Kim, Kevin Pagel, Frédéric Rosu, Frank Sobott, Konstantinos Thalassinos and Thomas Wyttenbach declare no conflicts of interest. Alexandre A. Shvartsburg has interest in Heartland MS that provides the ion funnel and FAIMS systems for various mass spectrometers (including those mentioned in the article) and receives royalties from Battelle on licensed IP implemented in commercial IMS/MS instruments (including the Agilent 6560 and Bruker TIMS/ToF mentioned in the article). He also holds a faculty appointment at the Moscow Engineering Physics Institute (MEPhI), Russia. Tim Causon and Stephan Hann are recipients of a University Relations Grant from Agilent Technologies (#4240). Brian H. Clowers receives royalties from licensed intellectual property held by Battelle Memorial Institute (US7888635B2), which is used in commercial IMS/MS instruments. Christopher J. Hogan Jr. receives royalties on a commericial IMS (Kanomax-FMT) coupled to a condensation particle counter for nanoparticle and macromolecular analyte detection. Drs. John A. McLean and Jody C. May have collaborative agreements in place with Agilent Technologies (Santa Clara, CA) and Waters Corporation (Milford, MA). The Center for Innovative Technology at Vanderbilt University is designated a Waters Center of Innovation and acknowledge financial support in the form of an Agilent Thought Leader Award. Stephen J. Valentine receives royalties from Waters for patents related to the IMS-TOF technology. J. Larry Campbell is an employee of SCIEX, a manufacturer of Differential Mobility Spectrometry (DMS) technology. K Giles and K Richardson are employees of Waters Corporation, Wilmslow UK who design, develop and sell mass spectrometry instruments utilizing the travelling wave ion mobility separators discussed in this article. John C. Fjeldsted and Ruwan T. Kurulugama are employed by Agilent Technologies, a commercial supplier of Ion Mobility Mass Spectrometry instrumentation and informatics products. Mark E. Ridgeway is an employee of Bruker Daltonics, a manufacturer of TIMS ion mobility technology. Michael Groessl is consulting for Tofwerk, a commercial supplier of ion mobility mass spectrometry instrumentation.

Version Notes

Manuscript draft. Version 3: minor corrections to Table 1 and changed symbol in an equation. Changed author order. CoI disclosure statement completed.

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