LipidCCS: prediction of collision cross-section values for lipids with high precision to support ion mobility–mass spectrometry-based lipidomics

Z Zhou, J Tu, X Xiong, X Shen, ZJ Zhu - Analytical chemistry, 2017 - ACS Publications
The use of collision cross-section (CCS) values derived from ion mobility–mass
spectrometry (IM–MS) has been proven to facilitate lipid identifications. Its utility is restricted …

Ion mobility-derived collision cross section as an additional measure for lipid fingerprinting and identification

G Paglia, P Angel, JP Williams, K Richardson… - Analytical …, 2015 - ACS Publications
Despite recent advances in analytical and computational chemistry, lipid identification
remains a significant challenge in lipidomics. Ion-mobility spectrometry provides an accurate …

LipidIMMS Analyzer: integrating multi-dimensional information to support lipid identification in ion mobility—mass spectrometry based lipidomics

Z Zhou, X Shen, X Chen, J Tu, X Xiong, ZJ Zhu - Bioinformatics, 2019 - academic.oup.com
Ion mobility—mass spectrometry (IM-MS) has showed great application potential for
lipidomics. However, IM-MS based lipidomics is significantly restricted by the available …

LiPydomics: a Python package for comprehensive prediction of lipid collision cross sections and retention times and analysis of ion mobility-mass spectrometry-based …

DH Ross, JH Cho, R Zhang, KM Hines… - Analytical Chemistry, 2020 - ACS Publications
Comprehensive profiling of lipid species in a biological sample, or lipidomics, is a valuable
approach to elucidating disease pathogenesis and identifying biomarkers. Currently, a …

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

Z Zhou, J Tu, ZJ Zhu - Current Opinion in Chemical Biology, 2018 - Elsevier
Highlights•Ion mobility–mass spectrometry (IM–MS) supports the metabolomics and
lipidomics applications.•Collision cross-section (CCS) value is a valuable physiochemical …

Collision cross-section calibration strategy for lipid measurements in SLIM-based high-resolution ion mobility

BS Rose, JC May, AR Reardon… - Journal of the American …, 2022 - ACS Publications
Structures for lossless ion manipulation-based high-resolution ion mobility (HRIM) interfaced
with mass spectrometry has emerged as a powerful tool for the separation and analysis of …

AllCCS2: Curation of ion mobility collision cross-section atlas for small molecules using comprehensive molecular representations

H Zhang, M Luo, H Wang, F Ren, Y Yin… - Analytical …, 2023 - ACS Publications
The development of ion mobility–mass spectrometry (IM–MS) has revolutionized the
analysis of small molecules, such as metabolomics, lipidomics, and exposome studies. The …

The emerging role of ion mobility-mass spectrometry in lipidomics to facilitate lipid separation and identification

J Tu, Z Zhou, T Li, ZJ Zhu - TrAC Trends in Analytical Chemistry, 2019 - Elsevier
Lipids represent an important class of biomolecules, and play numerous roles in
physiological and pathological processes and activates. The enormous chemical and …

Breaking down structural diversity for comprehensive prediction of ion-neutral collision cross sections

DH Ross, JH Cho, L Xu - Analytical chemistry, 2020 - ACS Publications
Identification of unknowns is a bottleneck for large-scale untargeted analyses like
metabolomics or drug metabolite identification. Ion mobility-mass spectrometry (IM-MS) …

Evaluation of collision cross section calibrants for structural analysis of lipids by traveling wave ion mobility-mass spectrometry

KM Hines, JC May, JA McLean, L Xu - Analytical chemistry, 2016 - ACS Publications
Collision cross section (CCS) measurement of lipids using traveling wave ion mobility-mass
spectrometry (TWIM-MS) is of high interest to the lipidomics field. However, currently …