CCS Predictor 2.0: An Open-Source Jupyter Notebook Tool for Filtering Out False Positives in Metabolomics

Uncovering PFAS and Other Xenobiotics in the Dark Metabolome Using Ion Mobility Spectrometry, Mass Defect Analysis, and Machine Learning

(2022) MaKayla Foster et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

In Silico Collision Cross Section Calculations to Aid Metabolite Annotation

(2022) Susanta Das et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Chemical Class Prediction of Unknown Biomolecules Using Ion Mobility-Mass Spectrometry and Machine Learning: Supervised Inference of Feature Taxonomy from Ensemble Randomization

(2020) Jaqueline A. Picache et al.   ANALYTICAL CHEMISTRY

Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics

(2020) Zhiwei Zhou et al.   Nature Communications

Parameter Selection for Linear Support Vector Regression

(2020) Jui-Yang Hsia et al.   IEEE Transactions on Neural Networks and Learning Systems

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

(2019) Sean M. Colby et al.   ANALYTICAL CHEMISTRY

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

(2019) Pier-Luc Plante et al.   ANALYTICAL CHEMISTRY

The potential of ion mobility–mass spectrometry for non-targeted metabolomics

(2018) Teresa Mairinger et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

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

(2018) Zhiwei Zhou et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Fundamentals of ion mobility spectrometry

(2018) Valérie Gabelica et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry

(2018) Christian Brinch Mollerup et al.   JOURNAL OF CHROMATOGRAPHY A

Metabolomics and lipidomics using traveling-wave ion mobility mass spectrometry

(2017) Giuseppe Paglia et al.   Nature Protocols

Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry

(2016) Zhiwei Zhou et al.   ANALYTICAL CHEMISTRY

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

(2016) Francesca Grisoni et al.   Molecular Informatics

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Illuminating the dark matter in metabolomics: Fig. 1.

(2015) Ricardo R. da Silva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics

(2015) Arpana Vaniya et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Ion Mobility-Derived Collision Cross Section As an Additional Measure for Lipid Fingerprinting and Identification

(2014) Giuseppe Paglia et al.   ANALYTICAL CHEMISTRY

HMDB 3.0—The Human Metabolome Database in 2013

(2012) David S. Wishart et al.   NUCLEIC ACIDS RESEARCH

Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections

(2011) Iain Campuzano et al.   ANALYTICAL CHEMISTRY

A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections (I). Method

(2011) Christian Bleiholder et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry

(2011) Warwick B Dunn et al.   Nature Protocols

Metabolomics: Dark matter

(2008)   NATURE