[HTML][HTML] Collision cross section prediction based on machine learning
X Li, H Wang, M Jiang, M Ding, X Xu, B Xu, Y Zou, Y Yu… - Molecules, 2023 - mdpi.com
Ion mobility-mass spectrometry (IM-MS) is a powerful separation technique providing an
additional dimension of separation to support the enhanced separation and characterization …
additional dimension of separation to support the enhanced separation and characterization …
Fundamentals of ion mobility in the free molecular regime. Interlacing the past, present and future of ion mobility calculations
C Larriba-Andaluz, JS Prell - International Reviews in Physical …, 2020 - Taylor & Francis
While existing ion mobility calculators are capable of feats as impressive as calculating
collision cross sections (CCS) within a few per cent and within a very reasonable time, the …
collision cross sections (CCS) within a few per cent and within a very reasonable time, the …
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) …
metabolomics or drug metabolite identification. Ion mobility-mass spectrometry (IM-MS) …
ISiCLE: a quantum chemistry pipeline for establishing in silico collision cross section libraries
High-throughput, comprehensive, and confident identifications of metabolites and other
chemicals in biological and environmental samples will revolutionize our understanding of …
chemicals in biological and environmental samples will revolutionize our understanding of …
A parallelized molecular collision cross section package with optimized accuracy and efficiency
Ion mobility-based separation prior to mass spectrometry has become an invaluable tool in
the structural elucidation of gas-phase ions and in the characterization of complex mixtures …
the structural elucidation of gas-phase ions and in the characterization of complex mixtures …
Tautomers and rotamers of curcumin: a combined UV spectroscopy, high-performance liquid chromatography, ion mobility mass spectrometry, and electronic structure …
P Chatterjee, SS Dutta… - The Journal of Physical …, 2022 - ACS Publications
The structures of tautomers and rotameric forms of curcumin, the bioactive compound
present in spice plant turmeric, have been investigated using ion mobility mass spectrometry …
present in spice plant turmeric, have been investigated using ion mobility mass spectrometry …
Prediction of Retention Time and Collision Cross Section (CCSH+, CCSH–, and CCSNa+) of Emerging Contaminants Using Multiple Adaptive Regression Splines
Ultra-high performance liquid chromatography coupled to ion mobility separation and high-
resolution mass spectrometry instruments have proven very valuable for screening of …
resolution mass spectrometry instruments have proven very valuable for screening of …
[HTML][HTML] The relevant role of ion mobility separation in LC-HRMS based screening strategies for contaminants of emerging concern in the aquatic environment
Ion mobility separation (IMS) coupled to high resolution mass spectrometry (IMS-HRMS) is a
promising technique for (non-) target/suspect analysis of micropollutants in complex …
promising technique for (non-) target/suspect analysis of micropollutants in complex …
In situ antioxidation-assisted matrix solid-phase dispersion microextraction and discrimination of chiral flavonoids from citrus fruit via ion mobility quadrupole time-of …
H Zheng, XT Zhen, Y Chen, SC Zhu, LH Ye, SW Yang… - Food Chemistry, 2021 - Elsevier
A simple and sensitive in situ antioxidation process assisted with a matrix solid-phase
dispersion method for extracting chiral flavonoids in citrus fruit was established, and …
dispersion method for extracting chiral flavonoids in citrus fruit was established, and …
Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods
C Ieritano, WS Hopkins - Materials Today Communications, 2021 - Elsevier
Structural studies with ion mobility require an accurate methodology to bridge theoretical
modelling of chemical structure with experimental determination of an ion's collision cross …
modelling of chemical structure with experimental determination of an ion's collision cross …