Using Collision Cross Section Distributions to Assess the Distribution of Collision Cross Section Values

France, Aidan; Migas, Lukasz; Sinclair, Eleanor; Bellina, Bruno; Barran, Perdita E.

doi:10.26434/chemrxiv.8241395.v1

Cited by 5 publications

(10 citation statements)

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“…To gain more insightful information on the structure of the molecules, the ATD can be converted to a distribution of the CCS values measured. 10,182 As mentioned in detail (sections 3.1, 3.2) DT IM-MS does not require calibration with known proteins' CCS values (Figure 2a). Hence, in this section, we will only consider the case of TWIMS where calibration is mandatory to convert the ATD to CCS distributions using known calibrants (Figure 2b).…”

Section: Obtaining Ccs Values From Experimental Datamentioning

confidence: 99%

“…TWIMS separation follows the same concepts as DTIMS where; expanded conformers surfing the wave, have a higher surface area available for collisions with the inert gases in the stack resulting in delayed arrivals to the detector. However, unlike DTIMS, TWIMS does not provide direct information on the CCS of the analytes from first principles 10,182 but instead requires calibration using standards of known CCS values. 10,183,184 More on the calibration approach is discussed in section 3.5.…”

Section: Traveling Wave Ion Mobility Spectrometry (Twims)mentioning

confidence: 99%

“…However, unlike DTIMS, TWIMS does not provide direct information on the CCS of the analytes from first principles 10,182 but instead requires calibration using standards of known CCS values. 10,183,184 More on the calibration approach is discussed in section 3.5.…”

Section: Traveling Wave Ion Mobility Spectrometry (Twims)mentioning

confidence: 99%

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Ion Mobility Mass Spectrometry (IM-MS) for Structural Biology: Insights Gained by Measuring Mass, Charge, and Collision Cross Section

Christofi

Barran

2023

Chem. Rev.

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The investigation of macromolecular biomolecules with ion mobility mass spectrometry (IM-MS) techniques has provided substantial insights into the field of structural biology over the past two decades. An IM-MS workflow applied to a given target analyte provides mass, charge, and conformation, and all three of these can be used to discern structural information. While mass and charge are determined in mass spectrometry (MS), it is the addition of ion mobility that enables the separation of isomeric and isobaric ions and the direct elucidation of conformation, which has reaped huge benefits for structural biology. In this review, where we focus on the analysis of proteins and their complexes, we outline the typical features of an IM-MS experiment from the preparation of samples, the creation of ions, and their separation in different mobility and mass spectrometers. We describe the interpretation of ion mobility data in terms of protein conformation and how the data can be compared with data from other sources with the use of computational tools. The benefit of coupling mobility analysis to activation via collisions with gas or surfaces or photons photoactivation is detailed with reference to recent examples. And finally, we focus on insights afforded by IM-MS experiments when applied to the study of conformationally dynamic and intrinsically disordered proteins.

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Section: Obtaining Ccs Values From Experimental Datamentioning

confidence: 99%

Section: Traveling Wave Ion Mobility Spectrometry (Twims)mentioning

confidence: 99%

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Ion Mobility Mass Spectrometry (IM-MS) for Structural Biology: Insights Gained by Measuring Mass, Charge, and Collision Cross Section

Christofi

Barran

2023

Chem. Rev.

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“…27,28 Several commercially available IM-based devices use variations in the applied electric field and stationary state of the buffer gas. 29,30 For instance, the drift tube IMS (DTIMS) employs a fixed voltage drop along the length of the drift tube to generate a relatively weak uniform electric field under which ions move through the drift tube. Unlike the other commercial IM−MS instruments, DTIMS can provide direct CCS measurements without calibration.…”

Section: ■ Introductionmentioning

confidence: 99%

Systematic Optimization of Ambient Ionization Ion Mobility Mass Spectrometry for Rapid Separation of Isomers

Olajide

Donkor

Hamid

2021

J. Am. Soc. Mass Spectrom.

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Current methods typically used for metabolite screening and disease diagnosis often require extensive sample preparation, which increases analysis time and associated costs. While ambient ionization techniques enable the analysis of various samples in complex matrices with little or no sample preparation in a short time (typically within a minute), their reduced selectivity, even when coupled with high-resolution mass spectrometers, limits their application in certain fields. In this study, we have optimized the coupling of paper spray (PS) and leaf spray (LS) ambient ionization techniques with a commercially available ion mobility mass spectrometer (IM−MS) and demonstrated the separation of geometric and constitutional isomers. Ambient ionization techniques allow simultaneous introduction and ionization of samples, while background noise and matrix interference from paper and leaf substrates are filtered out by IM separation, resulting in high sensitivity and selectivity of the PS−IM−MS and LS−IM−MS workflows. In addition, we introduced a novel approach to perform single-field collision cross section (CCS) measurements, which resulted in CCS values that differ by 0.15% and 0.25% from traditional stepped-field and single-field methods, respectively. In addition, we used advanced computational tools to confidently identify analyte structures by comparing CCS values from experimental IM measurements and theoretical calculations. These results suggest that the coupling of ambient ionization methods with ion mobility techniques enables rapid, sensitive, and highly selective analysis that can be used in different fields, such as agrochemical screening and disease diagnostics.

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“…For CCS, despite the still scarce availability of online databases, several CCS predictive models have been proliferating (Bijlsma et al, 2019;Colby et al, 2019;Gonzales et al, 2016;Mollerup et al, 2018;Plante et al, 2019;Ross et al, 2020;Zhou et al, 2017Zhou et al, , 2016. Recent studies over the reproducibility of CCS measurement over different instruments highlighted that CCS predictive models can be easily incorporated into other laboratories provided that certain conditions are fulfilled such as IMS technique and/or CCS calibrants used (France et al, 2020;Hinnenkamp et al, 2018;Righetti et al, 2020;Stow et al, 2017).…”

Section: In-silico Prediction Toolsmentioning

confidence: 99%

New developments to refine target, suspect and non-target screening strategies for comprehensive monitoring of the aquatic environment

Tirado¹

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This works responds to the commitment acquired with the Ministerio de Economía y Competitividad (MINECO) of Spain for granting Alberto Celma Tirado with a predoctoral fellowship co-funded by European Social Fund (Grant number BES-2016-076914) within the project 'Investigación sobre el uso de Nuevas Sustancias Psicoactivas a través del análisis de los productos consumidos, de la orina de potenciales consumidores y de aguas residuales' (Project number CTQ2015-65603-P). Alongside his predoctoral fellowship, Alberto Celma Tirado also received additional funding to perform an international research stay in the Swedish University for Agricultural Sciences (SLU) in Uppsala ( Sweden) under the supervision of Dr. Johan Lundqvist from 29 th of March to 4 th of July 2019. The works included in this thesis have been funded by Ministerio de Economía y Competitividad (CTQ2015-65603-P), Ministerio de Ciencia e Innovación (RTI2018-097417-B-100), European Union's Justice Programme -Drugs Policy Initiatives (861602), Swedish Research Council (FORMAS) (2018-02256), European Commission (HOME/2014/JDRU/AG/DRUG/7086), Generalitat

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Using Collision Cross Section Distributions to Assess the Distribution of Collision Cross Section Values

Cited by 5 publications

References 0 publications

Ion Mobility Mass Spectrometry (IM-MS) for Structural Biology: Insights Gained by Measuring Mass, Charge, and Collision Cross Section

Ion Mobility Mass Spectrometry (IM-MS) for Structural Biology: Insights Gained by Measuring Mass, Charge, and Collision Cross Section

Systematic Optimization of Ambient Ionization Ion Mobility Mass Spectrometry for Rapid Separation of Isomers

New developments to refine target, suspect and non-target screening strategies for comprehensive monitoring of the aquatic environment

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