Measuring the Integrity of Gas-Phase Conformers of Sodiated 25-Hydroxyvitamin D3 by Drift Tube, Traveling Wave, Trapped, and High-Field Asymmetric Ion Mobility

Oranzi, Nicholas R.; Kemperman, Robin H. J.; Wei, Michael S.; Petkovska, Violeta I; Granato, Scott W; Rochon, Benjamin; Kaszycki, Julia L.; Rotta, Aurelio La; Fouque, Kévin Jeanne Dit; Fernandez-Lima, Francisco; Yost, Richard A.

doi:10.1021/acs.analchem.8b05723

Cited by 18 publications

(18 citation statements)

References 43 publications

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“…From a fundamental perspective, CCS differs from m/z information as it is a conditional value derived from an ion's mobility (K) and depends on properties of the ion, such as size or charge state, as well as the buffer gas, temperature and the field strength-to-pressure ratio 19 . However, it is well-established that ionization, ion transfer and ion separation can also influence the observed ion structure and hence the ion's mobility, e.g., via formation of protomeric isomers 19,42 , other types of open/closed conformers 43 or metastable solvent clusters 44 . In combination, this influences the comparability of CCS values and the question to which extent CCS reference values can be established and used independently of the instrument type is still under discussion 45 .…”

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confidence: 99%

Comparability of Steroid Collision Cross Sections Using Three Different IM-HRMS Technologies: An Interplatform Study

Feuerstein

Hernández‐Mesa

Kiehne

et al. 2022

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Steroids play key roles in various biological processes and are characterized by many isomeric variants which makes their unambiguous identification challenging. Ion mobility-mass spectrometry (IM-MS) has been proposed as a suitable platform for this application, particularly using collision cross section (CCS) databases obtained from differ-ent commercial IM-MS instruments. CCS is foreseen as an ideal additional identification parameter for steroids as long-term repeatability and interlaboratory reproducibility of this measurand are excellent and matrix effects are negligible. While excellent results were demonstrated for individual IM-MS technologies, a systematic comparison of CCS derived from all major commercial IM-MS technologies has not been performed. To address this gap, a comprehensive interlabor-atory comparison of 142 CCS values derived from drift tube (DTIM-MS), traveling wave (TWIM-MS) and trapped ion mo-bility (TIM-MS) platforms using a set of 87 steroids was undertaken. Besides delivering three instrument-specific CCS databases, systematic comparisons revealed excellent interlaboratory performance for 95% of the ions with CCS biases within ±1% for TIM-MS and within ±2% for TWIM-MS with respect to DTIM-MS values. However, a small fraction of ions (<1.5 %) showed larger biases of up to 7% indicating that differences in the ion conformation sampled on different in-strument types need to be further investigated. Systematic differences between CCS derived from different IM-MS analyz-ers and implications on the applicability for non-targeted analysis are critically discussed. To the best of our knowledge this is the most comprehensive interlaboratory study comparing CCS from three different IM-MS technologies for analysis of steroids and small molecules in general.

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confidence: 99%

Comparability of Steroid Collision Cross Sections Using Three Different IM-HRMS Technologies: An Interplatform Study

Feuerstein

Hernández‐Mesa

Kiehne

et al. 2022

Preprint

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“…Some interlaboratory studies have also included the comparison of CCS measurements carried out by different IMS technologies (i.e., DTIMS, TWIMS, TIMS). , However, although theoretically possible, it is not so obvious that a single CCS database can be applied to commercial platforms based on different IMS technologies. Hinnenkamp et al have compared the DT CCS N 2 and TW CCS N 2 of 124 protonated molecules and related sodium adducts.…”

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confidence: 99%

Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry

et al. 2020

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Collision cross section (CCS) databases based on single-laboratory measurements must be cross-validated to extend their use in peak annotation. This work addresses the validation of the first comprehensive TWCCSN2 database for steroids. First, its long-term robustness was evaluated (i.e., a year and a half after database generation; Synapt G2-S instrument; bias within ±1.0% for 157 ions, 95.7% of the total ions). It was further cross-validated by three external laboratories, including two different TWIMS platforms (i.e., Synapt G2-Si and two Vion IMS QToF; bias within the threshold of ±2.0% for 98.8, 79.9, and 94.0% of the total ions detected by each instrument, respectively). Finally, a cross-laboratory TWCCSN2 database was built for 87 steroids (142 ions). The cross-laboratory database consists of average TWCCSN2 values obtained by the four TWIMS instruments in triplicate measurements. In general, lower deviations were observed between TWCCSN2 measurements and reference values when the cross-laboratory database was applied as a reference instead of the single-laboratory database. Relative standard deviations below 1.5% were observed for interlaboratory measurements (<1.0% for 85.2% of ions) and bias between average values and TWCCSN2 measurements was within the range of ±1.5% for 96.8% of all cases. In the context of this interlaboratory study, this threshold was also suitable for TWCCSN2 measurements of steroid metabolites in calf urine. Greater deviations were observed for steroid sulfates in complex urine samples of adult bovines, showing a slight matrix effect. The implementation of a scoring system for the application of the CCS descriptor in peak annotation is also discussed.

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“…Inter-platform studies should also consider different IMS forms (i.e., DTIMS, TWIMS, TIMS) to establish if standardized CCSs can be implemented in all of them or whether, on the contrary, DT CCS, TW CCS and TIMS CCS values must be reported and used. In general, similar CCS values are provided by these three IMS technologies when using the same buffer gas as observed for the sodium adduct of 25-hydroxyvitamin D3 [134]. However, another recent study about the CCS of 35 pharmaceuticals, 64 pesticides, and 25 metabolites of pesticides has shown that, although the majority of ions present differences lower than 1.1% between DT CCS and TW CCS values, both values cannot be compared in all cases [135].…”

Section: Current Perspectives Of Ion Mobility Spectrometrymentioning

confidence: 71%

Ion Mobility Spectrometry in Food Analysis: Principles, Current Applications and Future Trends

et al. 2019

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In the last decade, ion mobility spectrometry (IMS) has reemerged as an analytical separation technique, especially due to the commercialization of ion mobility mass spectrometers. Its applicability has been extended beyond classical applications such as the determination of chemical warfare agents and nowadays it is widely used for the characterization of biomolecules (e.g., proteins, glycans, lipids, etc.) and, more recently, of small molecules (e.g., metabolites, xenobiotics, etc.). Following this trend, the interest in this technique is growing among researchers from different fields including food science. Several advantages are attributed to IMS when integrated in traditional liquid chromatography (LC) and gas chromatography (GC) mass spectrometry (MS) workflows: (1) it improves method selectivity by providing an additional separation dimension that allows the separation of isobaric and isomeric compounds; (2) it increases method sensitivity by isolating the compounds of interest from background noise; (3) and it provides complementary information to mass spectra and retention time, the so-called collision cross section (CCS), so compounds can be identified with more confidence, either in targeted or non-targeted approaches. In this context, the number of applications focused on food analysis has increased exponentially in the last few years. This review provides an overview of the current status of IMS technology and its applicability in different areas of food analysis (i.e., food composition, process control, authentication, adulteration and safety).

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Measuring the Integrity of Gas-Phase Conformers of Sodiated 25-Hydroxyvitamin D3 by Drift Tube, Traveling Wave, Trapped, and High-Field Asymmetric Ion Mobility

Cited by 18 publications

References 43 publications

Comparability of Steroid Collision Cross Sections Using Three Different IM-HRMS Technologies: An Interplatform Study

Comparability of Steroid Collision Cross Sections Using Three Different IM-HRMS Technologies: An Interplatform Study

Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry

Ion Mobility Spectrometry in Food Analysis: Principles, Current Applications and Future Trends

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