AIMC Topic: Ion Mobility Spectrometry

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Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS.

Analytical chemistry
Untargeted metabolomic measurements using mass spectrometry are a powerful tool for uncovering new small molecules with environmental and biological importance. The small molecule identification step, however, still remains an enormous challenge due ...

Advancing the large-scale CCS database for metabolomics and lipidomics at the machine-learning era.

Current opinion in chemical biology
Metabolomics and lipidomics aim to comprehensively measure the dynamic changes of all metabolites and lipids that are present in biological systems. The use of ion mobility-mass spectrometry (IM-MS) for metabolomics and lipidomics has facilitated the...

Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis.

Analytical chemistry
The use of collision cross-section (CCS) values obtained by ion mobility high-resolution mass spectrometry has added a third dimension (alongside retention time and exact mass) to aid in the identification of compounds. However, its utility is limite...

Characterize the dynamic changes of volatile compounds during the roasting process of Wuyi rock tea (Shuixian) integrating GC-IMS and GC × GC-O-MS combined with machine learning.

Food chemistry
Understanding aroma compounds' changes during Shuixian roasting is vital for scientific guidance. This study used gas chromatography-ion mobility spectrometry (GC-IMS) and two-dimensional gas chromatography-olfactory-mass spectrometry (GC × GC-O-MS) ...

A Spatial Metabolomics Annotation Workflow Leveraging Cyclic Ion Mobility and Machine Learning-Predicted Collision Cross Sections.

Journal of the American Society for Mass Spectrometry
In nontargeted spatial metabolomics, accurate annotation is crucial for understanding metabolites' biological roles and spatial patterns. MS mass spectrometry imaging (MSI) coverage is often incomplete or nonexistent, resulting in many unknown featur...

Enhancing pyrrolizidine alkaloid separation and detection: LC-MS/MS method development and integration of ion mobility spectrometry into the LC-HRMS workflow.

Journal of chromatography. A
Pyrrolizidine alkaloids (PAs) are plant toxins occurring in different foodstuffs, including teas, herbal infusions and species. Additionally, PAs may be transferred to honey and pollen when honeybees come into contact with contaminated plants. Due to...

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...