The Compound Characteristics Comparison (CCC) approach: a tool for improving confidence in natural compound identification

METLIN: A Technology Platform for Identifying Knowns and Unknowns

(2018) Carlos Guijas et al.   ANALYTICAL CHEMISTRY

Van Krevelen diagram visualization of high resolution-mass spectrometry metabolomics data with OpenVanKrevelen

(2018) Stephen A. Brockman et al.   Metabolomics

Predicting the Presence of Uncommon Elements in Unknown Biomolecules from Isotope Patterns

(2016) Marvin Meusel et al.   ANALYTICAL CHEMISTRY

The WEIZMASS spectral library for high-confidence metabolite identification

(2016) Nir Shahaf et al.   Nature Communications

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

MetaMapR: pathway independent metabolomic network analysis incorporating unknowns: Fig. 1.

(2015) Dmitry Grapov et al.   BIOINFORMATICS

Chemical composition of volatile aroma metabolites and their glycosylated precursors that can uniquely differentiate individual grape cultivars

(2015) Manoj Ghaste et al.   FOOD CHEMISTRY

Comparing Wild American Grapes with Vitis vinifera: A Metabolomics Study of Grape Composition

(2015) Luca Narduzzi et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A rapid LC–MS/MS method for quantitative profiling of fatty acids, sterols, glycerolipids, glycerophospholipids and sphingolipids in grapes

(2015) Anna Della Corte et al.   TALANTA

Regularization Paths for Generalized Linear Models via Coordinate Descent

(2015) Jerome Friedman et al.   Journal of Statistical Software

Metabolite identification through multiple kernel learning on fragmentation trees

(2014) Huibin Shen et al.   BIOINFORMATICS

metaMS: An open-source pipeline for GC–MS-based untargeted metabolomics

(2014) Ron Wehrens et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

Mass Accuracy and Isotopic Abundance Measurements for HR-MS Instrumentation: Capabilities for Non-Targeted Analyses

(2014) Ann M. Knolhoff et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

The influence of storage on the “chemical age” of red wines

(2014) Panagiotis Arapitsas et al.   Metabolomics

High precision mass measurements for wine metabolomics

(2014) Chloé Roullier-Gall et al.   Frontiers in Chemistry

Metabolite profiling and beyond: approaches for the rapid processing and annotation of human blood serum mass spectrometry data

(2013) Jan Stanstrup et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Constructing a mass measurement error surface to improve automatic annotations in liquid chromatography/mass spectrometry based metabolomics

(2013) Nir Shahaf et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

The role of reporting standards for metabolite annotation and identification in metabolomic studies

(2013) Reza M Salek et al.   GigaScience

The use of mass defect in modern mass spectrometry

(2012) Lekha Sleno   JOURNAL OF MASS SPECTROMETRY

Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: Improved Metabolite Identification by Retention Time Prediction

(2011) Darren J. Creek et al.   ANALYTICAL CHEMISTRY

Impact of Glutathione on the Formation of Methylmethine- and Carboxymethine-Bridged (+)-Catechin Dimers in a Model Wine System

(2011) Francesca Sonni et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Profiling of Resveratrol Oligomers, Important Stress Metabolites, Accumulating in the Leaves of Hybrid Vitis vinifera (Merzling × Teroldego) Genotypes Infected with Plasmopara viticola

(2011) Fulvio Mattivi et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

LC-MS based global metabolite profiling of grapes: solvent extraction protocol optimisation

(2011) Georgios Theodoridis et al.   Metabolomics

The isotopic mass defect: a tool for limiting molecular formulas by accurate mass

(2010) E. Michael Thurman et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Bioassay-directed fractionation for discovery of bioactive neutral lipids guided by relative mass defect filtering and multiplexed collision-induced dissociation

(2010) Michael C. Stagliano et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry

(2009) Haiying Zhang et al.   JOURNAL OF MASS SPECTROMETRY

Penalized Partial Least Squares with applications to B-spline transformations and functional data

(2008) Nicole Krämer et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Mass defect profiles of biological matrices and the general applicability of mass defect filtering for metabolite detection

(2008) Haiying Zhang et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY