Emerging contaminants: a One Health perspective

F Wang, L Xiang, KSY Leung, M Elsner, Y Zhang… - The Innovation, 2024 - cell.com
Environmental pollution is escalating due to rapid global development that often prioritizes
human needs over planetary health. Despite global efforts to mitigate legacy pollutants, the …

Computational tools and algorithms for ion mobility spectrometry‐mass spectrometry

DH Ross, H Bhotika, X Zheng, RD Smith… - …, 2024 - Wiley Online Library
Ion mobility spectrometry‐mass spectrometry (IMS‐MS or IM‐MS) is a powerful analytical
technique that combines the gas‐phase separation capabilities of IM with the identification …

[HTML][HTML] Ions on the move: The combination of ion mobility and food metabolomics

FJ Díaz-Galiano, M Murcia-Morales, V Cutillas… - Trends in Food Science …, 2024 - Elsevier
Background The application of ion mobility coupled with mass spectrometry in food
metabolomics has become increasingly popular since 2014, although it is still a niche …

High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage

Y Lai, JP Koelmel, DI Walker, EJ Price… - Environmental …, 2024 - ACS Publications
In the modern “omics” era, measurement of the human exposome is a critical missing link
between genetic drivers and disease outcomes. High-resolution mass spectrometry …

Predicting the Predicted: A Comparison of Machine Learning-Based Collision Cross-Section Prediction Models for Small Molecules

SM de Cripan, T Arora, A Olomí, N Canela… - Analytical …, 2024 - ACS Publications
The application of machine learning (ML) to-omics research is growing at an exponential
rate owing to the increasing availability of large amounts of data for model training …

Predicting Collision Cross-Section Values for Small Molecules through Chemical Class-Based Multimodal Graph Attention Network

C Wang, C Yuan, Y Wang, Y Shi… - Journal of Chemical …, 2024 - ACS Publications
Libraries of collision cross-section (CCS) values have the potential to facilitate compound
identification in metabolomics. Although computational methods provide an opportunity to …

Large-Scale Prediction of Collision Cross-Section with Very Deep Graph Convolutional Network for Small Molecule Identification

T Xie, Q Yang, J Sun, H Zhang, Y Wang… - Chemometrics and …, 2024 - Elsevier
Ion mobility spectrometry (IMS) is a promising analytical technique for mass spectrometry
(MS)-based compound identification by providing collision cross-section (CCS) value as an …

Resolving D-Amino Acid Containing Peptides Using Ion Mobility-Mass Spectrometry: Challenges and Recent Developments

M Abdulbagi, B Di, B Li - Critical Reviews in Analytical Chemistry, 2023 - Taylor & Francis
Peptides and proteins having D-amino acids in their sequences are now believed to be
widespread among different living organisms. Their significance is attributed to the diverse …

Why are nH-perfluoroalkanoate ions more mobile than expected? Implications for identifying an emerging environmental pollutant

K Jobst, C Penney, PC Burgers - Chemical Communications, 2024 - pubs.rsc.org
nH-perfluoroalkyl carboxylic acids (nH-PFCAs) are emerging pollutants. Their identification
by ion mobility is frustrated by the nH-PFCAs having unexpectedly small collision cross …

Deep MALDI-MS Spatial Omics guided by Quantum Cascade Laser Mid-infrared Imaging Microscopy

L Gruber, S Schmidt, T Enzlein, HG Vo, JL Cairns… - bioRxiv, 2023 - biorxiv.org
In spatial omics, highly confident molecular identifications are indispensable for the
investigation of complex biology and for spatial biomarker discovery. However, current mass …