Ion Mobility Spectrometry: Fundamental Concepts, Instrumentation, Applications, and the Road Ahead

Dodds, James N.; Baker, Erin

doi:10.1007/s13361-019-02288-2

Cited by 368 publications

(431 citation statements)

References 106 publications

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“…Thanks to its broad-scale applicability, IMS has evolved into distinct branches, namely, drift time IMS (DTIMS), high-field asymmetric IMS (FAIMS), travelling-wave IMS (TWIMS), and trapped IMS (TIMS). The applications and governing operating principles of these techniques are detailed elsewhere [ 171 , 175 ]. IMS analysis provides information on molecular structures as it is capable of separating the analytes of interest according to the ion mobility directly related to their sizes and shapes.…”

Section: Noncovalent CD Complexes In the Gas Phasementioning

confidence: 99%

Noncovalent Complexes of Cyclodextrin with Small Organic Molecules: Applications and Insights into Host–Guest Interactions in the Gas Phase and Condensed Phase

Lee

2020

Molecules

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Cyclodextrins (CDs) have drawn a lot of attention from the scientific communities as a model system for host–guest chemistry and also due to its variety of applications in the pharmaceutical, cosmetic, food, textile, separation science, and essential oil industries. The formation of the inclusion complexes enables these applications in the condensed phases, which have been confirmed by nuclear magnetic resonance (NMR) spectroscopy, X-ray crystallography, and other methodologies. The advent of soft ionization techniques that can transfer the solution-phase noncovalent complexes to the gas phase has allowed for extensive examination of these complexes and provides valuable insight into the principles governing the formation of gaseous noncovalent complexes. As for the CDs’ host–guest chemistry in the gas phase, there has been a controversial issue as to whether noncovalent complexes are inclusion conformers reflecting the solution-phase structure of the complex or not. In this review, the basic principles governing CD’s host–guest complex formation will be described. Applications and structures of CDs in the condensed phases will also be presented. More importantly, the experimental and theoretical evidence supporting the two opposing views for the CD–guest structures in the gas phase will be intensively reviewed. These include data obtained via mass spectrometry, ion mobility measurements, infrared multiphoton dissociation (IRMPD) spectroscopy, and density functional theory (DFT) calculations.

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Section: Noncovalent CD Complexes In the Gas Phasementioning

confidence: 99%

Noncovalent Complexes of Cyclodextrin with Small Organic Molecules: Applications and Insights into Host–Guest Interactions in the Gas Phase and Condensed Phase

Lee

2020

Molecules

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“…Recently, ion mobility–mass spectrometry (IM–MS) has emerged as a promising technique for untargeted metabolomics by providing multi-dimensional separation and high selectivity 12 – 15 . Importantly, ion mobility can rapidly separate metabolite ions based on their differences in rotationally averaged surface area or collision cross-section (CCS) 16 , 17 .…”

Section: Introductionmentioning

confidence: 99%

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

Zhou¹,

Luo²,

Chen³

et al. 2020

Nat Commun

234

235

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The metabolome includes not just known but also unknown metabolites; however, metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobilitymass spectrometry (IM-MS) has emerged as a promising technology by providing multi-dimensional characterizations of metabolites. Here, we curate an ion mobility CCS atlas, namely AllCCS, and develop an integrated strategy for metabolite annotation using known or unknown chemical structures. The AllCCS atlas covers vast chemical structures with >5000 experimental CCS records and~12 million calculated CCS values for >1.6 million small molecules. We demonstrate the high accuracy and wide applicability of AllCCS with medium relative errors of 0.5-2% for a broad spectrum of small molecules. AllCCS combined with in silico MS/MS spectra facilitates multi-dimensional match and substantially improves the accuracy and coverage of both known and unknown metabolite annotation from biological samples. Together, AllCCS is a versatile resource that enables confident metabolite annotation, revealing comprehensive chemical and metabolic insights towards biological processes.

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“…Recently, the CCS value has also proven to be suitable as an additional identification parameter, since more and more LC-MS devices are being purchased that are equipped with an additional IMS cell. Although different device designs exist and not all of them are suitable for deriving the CSS value directly, it is possible to use calibrants to draw conclusions about the CCS value of unknown analytes, so it can be assumed that this parameter will become more important in the future (see Section 1 ) [ 36 ].…”

Section: Identification Of Marker Compoundsmentioning

confidence: 99%

“…The use of IMS also enables the separation of isomers and isobars, so that the number of detectable analytes is increased. However, the data files are also rather large, so that a single measurement quickly requires several gigabytes of storage space [ 36 ]. In order to be able to draw the right conclusions from these enormous and often very confusing amounts of data, complex chemometric methods must be applied.…”

Section: Introductionmentioning

confidence: 99%

Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity

Creydt

Fischer

2020

Molecules

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Experiments based on metabolomics represent powerful approaches to the experimental verification of the integrity of food. In particular, high-resolution non-targeted analyses, which are carried out by means of liquid chromatography-mass spectrometry systems (LC-MS), offer a variety of options. However, an enormous amount of data is recorded, which must be processed in a correspondingly complex manner. The evaluation of LC-MS based non-targeted data is not entirely trivial and a wide variety of strategies have been developed that can be used in this regard. In this paper, an overview of the mandatory steps regarding data acquisition is given first, followed by a presentation of the required preprocessing steps for data evaluation. Then some multivariate analysis methods are discussed, which have proven to be particularly suitable in this context in recent years. The publication closes with information on the identification of marker compounds.

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Ion Mobility Spectrometry: Fundamental Concepts, Instrumentation, Applications, and the Road Ahead

Cited by 368 publications

References 106 publications

Noncovalent Complexes of Cyclodextrin with Small Organic Molecules: Applications and Insights into Host–Guest Interactions in the Gas Phase and Condensed Phase

Noncovalent Complexes of Cyclodextrin with Small Organic Molecules: Applications and Insights into Host–Guest Interactions in the Gas Phase and Condensed Phase

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

Food Phenotyping: Recording and Processing of Non-Targeted Liquid Chromatography Mass Spectrometry Data for Verifying Food Authenticity

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