AIMC Topic: Ion Mobility Spectrometry

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Prediction of Collision Cross Section Values: Application to Non-Intentionally Added Substance Identification in Food Contact Materials.

Journal of agricultural and food chemistry Jan 18, 2022
The synthetic chemicals in food contact materials can migrate into food and endanger human health. In this study, the traveling wave collision cross section in nitrogen values of more than 400 chemicals in food contact materials were experimentally d...
Machine Learning Humans Ion Mobility Spectrometry
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Identification of Specific Substances in the FAIMS Spectra of Complex Mixtures Using Deep Learning.

Sensors (Basel, Switzerland) Sep 14, 2021
High-field asymmetric ion mobility spectrometry (FAIMS) spectra of single chemicals are easy to interpret but identifying specific chemicals within complex mixtures is difficult. This paper demonstrates that the FAIMS system can detect specific chemi...
Complex Mixtures Ion Mobility Spectrometry Deep Learning
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QSSR Modeling of Bacillus Subtilis Lipase A Peptide Collision Cross-Sections in Ion Mobility Spectrometry: Local Descriptor Versus Global Descriptor.

The protein journal Jan 16, 2021
To investigate the structure-dependent peptide mobility behavior in ion mobility spectrometry (IMS), quantitative structure-spectrum relationship (QSSR) is systematically modeled and predicted for the collision cross section Ω values of totally 162 s...
Bacillus subtilis Principal Component Analysis Support Vector Machine Amino Acids Oligopeptides Lipase Least-Squares Analysis Bacterial Proteins Ion Mobility Spectrometry Quantitative Structure-Activity Relationship Monte Carlo Method
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Gas-phase volatilomic approaches for quality control of brewing hops based on simultaneous GC-MS-IMS and machine learning.

Analytical and bioanalytical chemistry Aug 4, 2020
For the first time, a prototype HS-GC-MS-IMS dual-detection system is presented for the analysis of volatile organic compounds (VOCs) in fields of quality control of brewing hop. With a soft ionization and drift time-based ion separation in IMS and a...
Humulus Quality Control Fermentation Solid Phase Microextraction Ion Mobility Spectrometry Volatile Organic Compounds Principal Component Analysis Gas Chromatography-Mass Spectrometry Machine Learning Reproducibility of Results
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Breaking Down Structural Diversity for Comprehensive Prediction of Ion-Neutral Collision Cross Sections.

Analytical chemistry Mar 6, 2020
Identification of unknowns is a bottleneck for large-scale untargeted analyses like metabolomics or drug metabolite identification. Ion mobility-mass spectrometry (IM-MS) provides rapid two-dimensional separation of ions based on their mobility throu...
Databases, Factual Particle Size Machine Learning Surface Properties Algorithms Ions Ion Mobility Spectrometry
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Predicting Breast Cancer by Paper Spray Ion Mobility Spectrometry Mass Spectrometry and Machine Learning.

Analytical chemistry Dec 10, 2019
Paper spray ionization has been used as a fast sampling/ionization method for the direct mass spectrometric analysis of biological samples at ambient conditions. Here, we demonstrated that by utilizing paper spray ionization-mass spectrometry (PSI-MS...
Machine Learning Algorithms Breast Neoplasms Paper Female Humans Spectrometry, Mass, Electrospray Ionization Ion Mobility Spectrometry
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Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS.

Analytical chemistry Apr 1, 2019
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 ...
Algorithms Neural Networks, Computer Deep Learning Mass Spectrometry Ion Mobility Spectrometry Metabolomics Magnetic Resonance Spectroscopy
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Advancing the large-scale CCS database for metabolomics and lipidomics at the machine-learning era.

Current opinion in chemical biology Nov 12, 2017
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...
Lipids Molecular Weight Mass Spectrometry Machine Learning Metabolomics Ion Mobility Spectrometry Databases, Factual
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Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis.

Analytical chemistry Jun 7, 2017
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...
Small Molecule Libraries Molecular Structure Ion Mobility Spectrometry Neural Networks, Computer Pesticide Residues Mass Spectrometry
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A Spatial Metabolomics Annotation Workflow Leveraging Cyclic Ion Mobility and Machine Learning-Predicted Collision Cross Sections.

Journal of the American Society for Mass Spectrometry Jun 4, 2025
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...
Metabolomics Lipids Humans Kidney Neoplasms Carcinoma, Renal Cell Workflow Machine Learning Ion Mobility Spectrometry Spectrometry, Mass, Electrospray Ionization
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