Comparison of Three Untargeted Data Processing Workflows for Evaluating LC-HRMS Metabolomics Data

A Case Report of Switching from Specific Vendor-Based to R-Based Pipelines for Untargeted LC-MS Metabolomics

(2020) Álvaro Fernández-Ochoa et al.   Metabolites

Toxicometabolomics of the new psychoactive substances α-PBP and α-PEP studied in HepaRG cell incubates by means of untargeted metabolomics revealed unexpected amino acid adducts

(2020) Sascha K. Manier et al.   ARCHIVES OF TOXICOLOGY

In vitro metabolic profiles of adamantyl positional isomers of synthetic cannabinoids

(2020) Natsuki Kadomura et al.   Forensic Toxicology

Can we trust biomarkers identified using different non-targeted metabolomics platforms? Multi-platform, inter-laboratory comparative metabolomics profiling of lettuce cultivars via UPLC-QTOF-MS

(2020) Carlos J. García et al.   Metabolomics

Untargeted metabolomics by high resolution mass spectrometry coupled to normal and reversed phase liquid chromatography as a tool to study the in vitro biotransformation of new psychoactive substances

(2019) Sascha K. Manier et al.   Scientific Reports

Comprehensive evaluation of untargeted metabolomics data processing software in feature detection, quantification and discriminating marker selection

(2018) Zhucui Li et al.   ANALYTICA CHIMICA ACTA

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

(2018) Sascha K. Manier et al.   Drug Testing and Analysis

Navigating freely-available software tools for metabolomics analysis

(2017) Rachel Spicer et al.   Metabolomics

Metabolomics: A Primer

(2017) Xiaojing Liu et al.   TRENDS IN BIOCHEMICAL SCIENCES

Metabolic fate of desomorphine elucidated using rat urine, pooled human liver preparations, and human hepatocyte cultures as well as its detectability using standard urine screening approaches

(2016) Lilian H. J. Richter et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Analysis of metabolomic data: tools, current strategies and future challenges for omics data integration

(2016) Alice Cambiaghi et al.   BRIEFINGS IN BIOINFORMATICS

Training in metabolomics research. II. Processing and statistical analysis of metabolomics data, metabolite identification, pathway analysis, applications of metabolomics and its future

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

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

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

Metabolomics – an overview. From basic principles to potential biomarkers (part 1)

(2016) A. Agin et al.   Medecine Nucleaire-Imagerie Fonctionnelle et Metabolique

Improved batch correction in untargeted MS-based metabolomics

(2016) Ron Wehrens et al.   Metabolomics

In vitroandin vivohuman metabolism of the synthetic cannabinoid AB-CHMINACA

(2015) Claudio Erratico et al.   Drug Testing and Analysis

Method validation strategies involved in non-targeted metabolomics

(2014) Shama Naz et al.   JOURNAL OF CHROMATOGRAPHY A

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

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

First Characterization of AKB-48 Metabolism, a Novel Synthetic Cannabinoid, Using Human Hepatocytes and High-Resolution Mass Spectrometry

(2013) Adarsh S. Gandhi et al.   AAPS Journal

2-Methiopropamine, a thiophene analogue of methamphetamine: studies on its metabolism and detectability in the rat and human using GC-MS and LC-(HR)-MS techniques

(2013) Jessica Welter et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Bioinformatics Tools for Mass Spectroscopy-Based Metabolomic Data Processing and Analysis

(2012) Masahiro Sugimoto et al.   Current Bioinformatics

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

(2011) Carsten Kuhl et al.   ANALYTICAL CHEMISTRY

Algorithms and tools for the preprocessing of LC–MS metabolomics data

(2011) Sandra Castillo et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Role of Human Liver Microsomes in In Vitro Metabolism of Drugs—A Review

(2009) Sepuri Asha et al.   APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY

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

(2008) Eva Lange et al.   BMC BIOINFORMATICS