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Ion Mobility Spectrometry

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High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites.

Journal of the American Society for Mass Spectrometry
Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a ra...

Identification of Nonvolatile Migrates from Food Contact Materials Using Ion Mobility-High-Resolution Mass Spectrometry and in Silico Prediction Tools.

Journal of agricultural and food chemistry
The identification of migrates from food contact materials (FCMs) is challenging due to the complex matrices and limited availability of commercial standards. The use of machine-learning-based prediction tools can help in the identification of such c...

Application and integration of deep learning in FAIMS for identifying acetone concentration.

Analytical biochemistry
In practical applications, analytical instruments are used for both qualitative and quantitative analysis. However, for high-field asymmetric-waveform ion mobility spectrometry (FAIMS), most studies to date have been focused on the qualitative analys...

Characterization and exploration of dynamic variation of volatile compounds in vine tea during processing by GC-IMS and HS-SPME/GC-MS combined with machine learning algorithm.

Food chemistry
It is imperative to unravel the dynamic variation of volatile components of vine tea during processing to provide guidance for tea quality evaluation. In this study, the dynamic changes of volatile compounds of vine tea during processing were charact...

Application and performance enhancement of FAIMS spectral data for deep learning analysis using generative adversarial network reinforcement.

Analytical biochemistry
When using High-field asymmetric ion mobility spectrometry (FAIMS) to process complex mixtures for deep learning analysis, there is a problem of poor recognition performance due to the lack of high-quality data and low sample diversity. In this paper...

Discrimination of coal geographical origins through HS-GC-IMS assisted with machine learning algorithms in larceny case.

Journal of chromatography. A
The process of globalization and industrialization has resulted in a rise in the theft of coal and other related products, thereby becoming a focal point for forensic science. This situation has engendered an escalated demand for effective detection ...

Discrimination of Common Strains in Urine by Liquid Chromatography-Ion Mobility-Tandem Mass Spectrometry and Machine Learning.

Journal of the American Society for Mass Spectrometry
Accurate identification of bacterial strains in clinical samples is essential to provide an appropriate antibiotherapy to the patient and reduce the prescription of broad-spectrum antimicrobials, leading to antibiotic resistance. In this study, we ut...

Deep Learning Predicts Non-Normal Transmission Distributions in High-Field Asymmetric Waveform Ion Mobility (FAIMS) Directly from Peptide Sequence.

Analytical chemistry
Peptide ion mobility adds an extra dimension of separation to mass spectrometry-based proteomics. The ability to accurately predict peptide ion mobility would be useful to expedite assay development and to discriminate true answers in a database sear...

Surface-Induced Unfolding Reveals Unique Structural Features and Enhances Machine Learning Classification Models.

Analytical chemistry
Native ion mobility-mass spectrometry combined with collision-induced unfolding (CIU) is a powerful analytical method for protein characterization, offering insights into structural stability and enabling the differentiation of analytes with similar ...

Identification of Different Steaming Degrees of Panax quinquefolius L. Based on GC-IMS Combined With Machine Learning.

Rapid communications in mass spectrometry : RCM
RATIONALE: Panax quinquefolius L. (PQ), a commonly used traditional Chinese medicine and a food, is usually processed into various products, including white PQ, red PQ (two- or three-time steamed PQ), and black PQ (nine-time steamed PQ). Previous stu...