Automated optimization of XCMS parameters for improved peak picking of liquid chromatography-mass spectrometry data using the coefficient of variation and parameter sweeping for untargeted metabolomics

Quality assurance procedures for mass spectrometry untargeted metabolomics. a review

(2018) Danuta Dudzik et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Pooled human liver preparations, HepaRG, or HepG2 cell lines for metabolism studies of new psychoactive substances? A study using MDMA, MDBD, butylone, MDPPP, MDPV, MDPB, 5-MAPB, and 5-API as examples

(2017) Lilian H.J. Richter et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Influence of Mass Resolving Power in Orbital Ion-Trap Mass Spectrometry-Based Metabolomics

(2016) Lukáš Najdekr et al.   ANALYTICAL CHEMISTRY

Training in metabolomics research. I. Designing the experiment, collecting and extracting samples and generating metabolomics data

(2016) S. Barnes et al.   JOURNAL OF MASS SPECTROMETRY

Improved batch correction in untargeted MS-based metabolomics

(2016) Ron Wehrens et al.   Metabolomics

Orbitrap technology for comprehensive metabolite-based liquid chromatographic–high resolution-tandem mass spectrometric urine drug screening – Exemplified for cardiovascular drugs

(2015) Andreas G. Helfer et al.   ANALYTICA CHIMICA ACTA

Studies on the metabolism and toxicological detection of the new psychoactive designer drug 2-(4-iodo-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine (25I-NBOMe) in human and rat urine using GC-MS, LC-MSn, and LC-HR-MS/MS

(2015) Achim T. Caspar et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

IPO: a tool for automated optimization of XCMS parameters

(2015) Gunnar Libiseller et al.   BMC BIOINFORMATICS

Comparative evaluation of preprocessing freeware on chromatography/mass spectrometry data for signature discovery

(2014) Jamie B. Coble et al.   JOURNAL OF CHROMATOGRAPHY A

Time-Saving Design of Experiment Protocol for Optimization of LC-MS Data Processing in Metabolomic Approaches

(2013) Hong Zheng et al.   ANALYTICAL CHEMISTRY

xMSanalyzer: automated pipeline for improved feature detection and downstream analysis of large-scale, non-targeted metabolomics data

(2013) Karan Uppal et al.   BMC BIOINFORMATICS

Strategy for Optimizing LC-MS Data Processing in Metabolomics: A Design of Experiments Approach

(2012) Mattias Eliasson et al.   ANALYTICAL CHEMISTRY

XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data

(2012) Ralf Tautenhahn et al.   ANALYTICAL CHEMISTRY

CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography/Mass Spectrometry Data Sets

(2011) Carsten Kuhl et al.   ANALYTICAL CHEMISTRY

Evaluation of Peak Picking Quality in LC−MS Metabolomics Data

(2010) Leonid Brodsky et al.   ANALYTICAL CHEMISTRY

MetAlign: Interface-Driven, Versatile Metabolomics Tool for Hyphenated Full-Scan Mass Spectrometry Data Preprocessing

(2009) Arjen Lommen   ANALYTICAL CHEMISTRY

Critical assessment of alignment procedures for LC-MS proteomics and metabolomics measurements

(2008) Eva Lange et al.   BMC BIOINFORMATICS

Highly sensitive feature detection for high resolution LC/MS

(2008) Ralf Tautenhahn et al.   BMC BIOINFORMATICS

Metabolic profiling of serum using Ultra Performance Liquid Chromatography and the LTQ-Orbitrap mass spectrometry system

(2008) Warwick B. Dunn et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES