Fundamental study of ion trapping and multiplexing using drift tube-ion mobility time-of-flight mass spectrometry for non-targeted metabolomics

Causon, Tim J.; Si-Hung, Le; Newton, Kenneth R.; Kurulugama, Ruwan T.; Fjeldsted, John C.; Hann, Stephan

doi:10.1007/s00216-019-02021-8

Cited by 33 publications

(35 citation statements)

References 21 publications

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“…More details of instrument tuning parameters can be found in the Supporting information Table S1. To increase signal intensity on low molecular weight compounds, we used multiplexing with a pulsing sequence length of a 4‐bits [20]. To improve the low mass signal, IM‐MS experiments were conducted in multiplexing mode with a pulsing sequence length of 4 bits [20].…”

Section: Methodsmentioning

confidence: 99%

“…To increase signal intensity on low molecular weight compounds, we used multiplexing with a pulsing sequence length of a 4‐bits [20]. To improve the low mass signal, IM‐MS experiments were conducted in multiplexing mode with a pulsing sequence length of 4 bits [20]. One frame per second was recorded with a maximum drift time of approximately 45 ms.…”

Section: Methodsmentioning

confidence: 99%

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Evaluation of ion mobility in capillary electrophoresis coupled to mass spectrometry for the identification in metabolomics

et al. 2020

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Currently, feature annotation remains one of the main challenges in untargeted metabolomics. In this context, the information provided by high‐resolution mass spectrometry (HRMS) in addition to accurate mass can improve the quality of metabolite annotation, and MS/MS fragmentation patterns are widely used. Accurate mass and a separation index, such as retention time or effective mobility (μeff), in chromatographic and electrophoretic approaches, respectively, must be used for unequivocal metabolite identification. The possibility of measuring collision cross‐section (CCS) values by using ion mobility (IM) is becoming increasingly popular in metabolomic studies thanks to the new generation of IM mass spectrometers. Based on their similar separation mechanisms involving electric field and the size of the compounds, the complementarity of DTCCSN2 and μeff needs to be evaluated. In this study, a comparison of DTCCSN2 and μeff was achieved in the context of feature identification ability in untargeted metabolomics by capillary zone electrophoresis (CZE) coupled with HRMS. This study confirms the high correlation of DTCCSN2 with the mass of the studied metabolites as well as the orthogonality between accurate mass and μeff, making this combination particularly interesting for the identification of several endogenous metabolites. The use of IM‐MS remains of great interest for facilitating the annotation of neutral metabolites present in the electroosmotic flow (EOF) that are poorly or not separated by CZE.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Evaluation of ion mobility in capillary electrophoresis coupled to mass spectrometry for the identification in metabolomics

et al. 2020

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“…All spectra were acquired using a pseudorandom 4-bit multiplexing sequence (“multiplexed mode”), which has been described in detail previously. − Briefly, ion packets are sequentially gated into the drift tube at predetermined intervals and traverse the region as normal (e.g., eight packets are injected during one scan interval). The overlapping spectra are deconvoluted and combined postacquisition based on the pseudorandom gate timing using the PNNL PreProcessor software package (v.2021.04.21) developed at Pacific Northwest National Lab (PNNL, ) .…”

Section: Experimental Sectionmentioning

confidence: 99%

“…The overlapping spectra are deconvoluted and combined postacquisition based on the pseudorandom gate timing using the PNNL PreProcessor software package (v.2021.04.21) developed at Pacific Northwest National Lab (PNNL, ) . Extended settings for data deconvolution are provided in the Supporting Information (Figure S1) and are similar to those published previously. , …”

Section: Experimental Sectionmentioning

confidence: 99%

“…31 Extended settings for data deconvolution are provided in the Supporting Information (Figure S1) and are similar to those published previously. 28,29 High-Resolution Demultiplexing (HRdm). The IMS resolving power (R p ) of the Agilent 6560 operating either in the normal "single pulse" mode or multiplexed mode is ∼60 R p (CCS/ΔCCS) and has been rigorously characterized.…”

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confidence: 99%

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Improving the Speed and Selectivity of Newborn Screening Using Ion Mobility Spectrometry–Mass Spectrometry

Dodds

Baker

2021

Anal. Chem.

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Detection and diagnosis of congenital disorders is the principal aim of newborn screening (NBS) programs worldwide. Mass spectrometry (MS) has become the preferred primary testing method for high-throughput NBS sampling because of its speed and selectivity. However, the ever-increasing list of NBS biomarkers included in expanding panels creates unique analytical challenges for multiplexed MS assays due to isobaric/isomeric overlap and chimeric fragmentation spectra. Since isobaric and isomeric systems limit the diagnostic power of current methods and require costly follow-up exams due to many false-positive results, here, we explore the utility of ion mobility spectrometry (IMS) to enhance the accuracy of MS assays for primary (tier 1) screening. Our results suggest that ∼400 IMS resolving power would be required to confidently assess most NBS biomarkers of interest in dried blood spots (DBSs) that currently require follow-up testing. While this level of selectivity is unobtainable with most commercially available platforms, the separations detailed here for a commercially available drift tube IMS (Agilent 6560 with high-resolution demultiplexing, HRdm) illustrate the unique capabilities of IMS to separate many diagnostic NBS biomarkers from interferences. Furthermore, to address the need for increased speed of NBS analyses, we utilized an automated solid-phase extraction (SPE) system for ∼10 s sampling of simulated NBS samples prior to IMS-MS. This proof-of-concept work demonstrates the unique capabilities of SPE-IMS-MS for high-throughput sample introduction and enhanced separation capacity conducive for increasing speed and accuracy for NBS.

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Food metabolomics: Latest hardware—developments for nontargeted food authenticity and food safety testing

Creydt¹,

Fischer²

2022

Electrophoresis

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The analytical requirements for food testing have increased significantly in recent years. On the one hand, because food fraud is becoming an ever-greater challenge worldwide, and on the other hand because food safety is often difficult to monitor due to the far-reaching trade chains. In addition, the expectations of consumers on the quality of food have increased, and they are demanding extensive information. Cutting-edge analytical methods are required to meet these demands. In this context, non-targeted metabolomics strategies using mass and nuclear magnetic resonance spectrometers (mass spectrometry [MS]) have proven to be very suitable. MS-based approaches are of particular importance as they provide a comparatively high analytical coverage of the metabolome.Accordingly, the efficiency to address even challenging issues is high. A variety of hardware developments, which are explained in this review, have contributed to these advances. In addition, the potential of future developments is highlighted, some of which are currently not yet commercially available or only used to a comparatively small extent but are expected to gain in importance in the coming years.

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Fundamental study of ion trapping and multiplexing using drift tube-ion mobility time-of-flight mass spectrometry for non-targeted metabolomics

Cited by 33 publications

References 21 publications

Evaluation of ion mobility in capillary electrophoresis coupled to mass spectrometry for the identification in metabolomics

Evaluation of ion mobility in capillary electrophoresis coupled to mass spectrometry for the identification in metabolomics

Improving the Speed and Selectivity of Newborn Screening Using Ion Mobility Spectrometry–Mass Spectrometry

Food metabolomics: Latest hardware—developments for nontargeted food authenticity and food safety testing

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