Related references
Note: Only part of the references are listed.MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
Hiroshi Tsugawa et al.
NATURE METHODS (2015)
Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics
Arpana Vaniya et al.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY (2015)
T3DB: the toxic exposome database
David Wishart et al.
NUCLEIC ACIDS RESEARCH (2015)
In Silico Prediction and Automatic LC-MSn Annotation of Green Tea Metabolites in Urine
Lars Ridder et al.
ANALYTICAL CHEMISTRY (2014)
MIDAS: A Database-Searching Algorithm for Metabolite Identification in Metabolomics
Yingfeng Wang et al.
ANALYTICAL CHEMISTRY (2014)
Ion Fusion of High-Resolution LC MS-Based Metabolomics Data to Discover More Reliable Biomarkers
Zhongda Zeng et al.
ANALYTICAL CHEMISTRY (2014)
Development of a GC/Quadrupole-Orbitrap Mass Spectrometer, Part II: New Approaches for Discovery Metabolomics
Amelia C. Peterson et al.
ANALYTICAL CHEMISTRY (2014)
Interactive XCMS Online: Simplifying Advanced Metabolomic Data Processing and Subsequent Statistical Analyses
Harsha Gowda et al.
ANALYTICAL CHEMISTRY (2014)
Ion Mobility Derived Collision Cross Sections to Support Metabolomics Applications
Giuseppe Paglia et al.
ANALYTICAL CHEMISTRY (2014)
HAMMER: automated operation of mass frontier to construct in silico mass spectral fragmentation libraries
Jiarui Zhou et al.
BIOINFORMATICS (2014)
Post-acquisition data processing for the screening of transformation products of different organic contaminants. Two-year monitoring of river water using LC-ESI-QTOF-MS and GCxGC-EI-TOF-MS
S. Herrera Lopez et al.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2014)
Annotation of the human serum metabolome by coupling three liquid chromatography methods to high-resolution mass spectrometry
Samia Boudah et al.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2014)
Comparison of the activation time effects and the internal energy distributions for the CID, PQD and HCD excitation modes
Farid Ichou et al.
JOURNAL OF MASS SPECTROMETRY (2014)
HIGH RESOLUTION MASS SPECTROMETRY BASED TECHNIQUES AT THE CROSSROADS OF METABOLIC PATHWAYS
Christophe Junot et al.
MASS SPECTROMETRY REVIEWS (2014)
New kids on the block: novel informatics methods for natural product discovery
Franziska Hufsky et al.
NATURAL PRODUCT REPORTS (2014)
DrugBank 4.0: shedding new light on drug metabolism
Vivian Law et al.
NUCLEIC ACIDS RESEARCH (2014)
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
Felicity Allen et al.
NUCLEIC ACIDS RESEARCH (2014)
ALLocator: An Interactive Web Platform for the Analysis of Metabolomic LC-ESI-MS Datasets, Enabling Semi-Automated, User-Revised Compound Annotation and Mass Isotopomer Ratio Analysis
Nikolas Kessler et al.
PLOS ONE (2014)
Identification of xenobiotic metabolites from biological fluids using flow injection analysis high-resolution mass spectrometry and post-acquisition data filtering
Estelle Rathahao-Paris et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2014)
Using biomarkers in wastewater to monitor community drug use: A conceptual approach for dealing with new psychoactive substances
Malcolm J. Reid et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2014)
Automated Pipeline for De Novo Metabolite Identification Using Mass-Spectrometry-Based Metabolomics
Julio E. Peironcely et al.
ANALYTICAL CHEMISTRY (2013)
Automatic Chemical Structure Annotation of an LC-MSn Based Metabolic Profile from Green Tea
Lars Ridder et al.
ANALYTICAL CHEMISTRY (2013)
Selective extraction of halogenated compounds from data measured by comprehensive multidimensional gas chromatography/high resolution time-of-flight mass spectrometry for non-target analysis of environmental and biological samples
Shunji Hashimoto et al.
JOURNAL OF CHROMATOGRAPHY A (2013)
Detection and characterization of ticlopidine conjugates in rat bile using high-resolution mass spectrometry: applications of various data acquisition and processing tools
Fuying Du et al.
JOURNAL OF MASS SPECTROMETRY (2013)
Identification tree based on fragmentation rules for structure elucidation of organophosphorus esters by electrospray mass spectrometry
Adrian Schwarzenberg et al.
JOURNAL OF MASS SPECTROMETRY (2013)
MetFusion: integration of compound identification strategies
Michael Gerlich et al.
JOURNAL OF MASS SPECTROMETRY (2013)
Hybrid Feature Detection and Information Accumulation Using High-Resolution LC-MS Metabolomics Data
Tianwei Yu et al.
JOURNAL OF PROTEOME RESEARCH (2013)
LipidBlast in silico tandem mass spectrometry database for lipid identification
Tobias Kind et al.
NATURE METHODS (2013)
Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics
Warwick B. Dunn et al.
METABOLOMICS (2013)
Computational mass spectrometry for small molecules
Kerstin Scheubert et al.
JOURNAL OF CHEMINFORMATICS (2013)
Computational Analyses of Spectral Trees from Electrospray Multi-Stage Mass Spectrometry to Aid Metabolite Identification
Mingshu Cao et al.
METABOLITES (2013)
CASMI: And the Winner is...
Emma L. Schymanski et al.
METABOLITES (2013)
CAMERA: An Integrated Strategy for Compound Spectra Extraction and Annotation of Liquid Chromatography/Mass Spectrometry Data Sets
Carsten Kuhl et al.
ANALYTICAL CHEMISTRY (2012)
Annotation of the Human Adult Urinary Metabolome and Metabolite Identification Using Ultra High Performance Liquid Chromatography Coupled to a Linear Quadrupole Ion Trap-Orbitrap Mass Spectrometer
Aurelie Roux et al.
ANALYTICAL CHEMISTRY (2012)
Identifying the Unknowns by Aligning Fragmentation Trees
Florian Rasche et al.
ANALYTICAL CHEMISTRY (2012)
XCMS Online: A Web-Based Platform to Process Untargeted Metabolomic Data
Ralf Tautenhahn et al.
ANALYTICAL CHEMISTRY (2012)
High Resolution Mass Spectrometry
Feng Xian et al.
ANALYTICAL CHEMISTRY (2012)
In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids
Lars J. Kangas et al.
BIOINFORMATICS (2012)
The use of mass defect in modern mass spectrometry
Lekha Sleno
JOURNAL OF MASS SPECTROMETRY (2012)
Differentiation of the Stereochemistry and Anomeric Configuration for 1-3 Linked Disaccharides Via Tandem Mass Spectrometry and 18O-labeling
Chiharu Konda et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2012)
Targeted Data Extraction of the MS/MS Spectra Generated by Data-independent Acquisition: A New Concept for Consistent and Accurate Proteome Analysis
Ludovic C. Gillet et al.
MOLECULAR & CELLULAR PROTEOMICS (2012)
Characterization of Isotopic Abundance Measurements in High Resolution FT-ICR and Orbitrap Mass Spectra for Improved Confidence of Metabolite Identification
Ralf J. M. Weber et al.
ANALYTICAL CHEMISTRY (2011)
PeakML/mzMatch: A File Format, Java Library, R Library, and Tool-Chain for Mass Spectrometry Data Analysis
Richard A. Scheltema et al.
ANALYTICAL CHEMISTRY (2011)
Interpretation of ESI(+)-MS-MS spectra-Towards the identification of unknowns
Avi Weissberg et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2011)
Carotenogenesis Up-regulation in Scenedesmus sp. Using a Targeted Metabolomics Approach by Liquid Chromatography-High-Resolution Mass Spectrometry
Fong Lam Chu et al.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2011)
Databases on Food Phytochemicals and Their Health-Promoting Effects
Augustin Scalbert et al.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY (2011)
Structural identification of the metabolites for strictosamide in rats bile by an ion trap-TOF mass spectrometer and mass defect filter technique
Yan Liang et al.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2011)
Separation and Classification of Lipids Using Differential Ion Mobility Spectrometry
Alexandre A. Shvartsburg et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2011)
Advances in metabolite identification
David S. Wishart
BIOANALYSIS (2011)
Fourier transform mass spectrometry for metabolome analysis
C. Junot et al.
ANALYST (2010)
The isotopic mass defect: a tool for limiting molecular formulas by accurate mass
E. Michael Thurman et al.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2010)
Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules
Steffen Neumann et al.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2010)
Evaluation of Accurate Mass and Relative Isotopic Abundance Measurements in the LTQ-Orbitrap Mass Spectrometer for Further Metabolomics Database Building
Ying Xu et al.
ANALYTICAL CHEMISTRY (2010)
A Strategy for the Determination of the Elemental Composition by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry Based on Isotopic Peak Ratios
Daisuke Miura et al.
ANALYTICAL CHEMISTRY (2010)
Collision Cross-Section Determination and Tandem Mass Spectrometric Analysis of Isomeric Carotenoids Using Electrospray Ion Mobility Time-of-Flight Mass Spectrometry
Linlin Dong et al.
ANALYTICAL CHEMISTRY (2010)
In silico fragmentation for computer assisted identification of metabolite mass spectra
Sebastian Wolf et al.
BMC BIOINFORMATICS (2010)
MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data
Tomas Pluskal et al.
BMC BIOINFORMATICS (2010)
Application of Fourier-transform ion cyclotron resonance mass spectrometry to metabolic profiling and metabolite identification
Daisaku Ohta et al.
CURRENT OPINION IN BIOTECHNOLOGY (2010)
MassBank: a public repository for sharing mass spectral data for life sciences
Hisayuki Horai et al.
JOURNAL OF MASS SPECTROMETRY (2010)
Ozone-Induced Dissociation on a Modified Tandem Linear Ion-Trap: Observations of Different Reactivity for Isomeric Lipids
Berwyck L. J. Poad et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2010)
Proteomics on an Orbitrap Benchtop Mass Spectrometer Using All-ion Fragmentation
Tamar Geiger et al.
MOLECULAR & CELLULAR PROTEOMICS (2010)
Improved detection of reactive metabolites with a bromine-containing glutathione analog using mass defect and isotope pattern matching
Andre LeBlanc et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2010)
MetAlign: Interface-Driven, Versatile Metabolomics Tool for Hyphenated Full-Scan Mass Spectrometry Data Preprocessing
Arjen Lommen
ANALYTICAL CHEMISTRY (2009)
Mass defect filter technique and its applications to drug metabolite identification by high-resolution mass spectrometry
Haiying Zhang et al.
JOURNAL OF MASS SPECTROMETRY (2009)
The Renaissance of High-Energy CID for Structural Elucidation of Complex Lipids: MALDI-TOF/RTOF-MS of Alkali Cationized Triacylglycerols
Ernst Pittenauer et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2009)
Spectral Accuracy of Molecular Ions in an LTQ/Orbitrap Mass Spectrometer and Implications for Elemental Composition Determination
John C. L. Erve et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2009)
Mass-spectrometry-based metabolomics: limitations and recommendations for future progress with particular focus on nutrition research
Augustin Scalbert et al.
METABOLOMICS (2009)
HMDB: a knowledgebase for the human metabolome
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2009)
MetaboAnalyst: a web server for metabolomic data analysis and interpretation
Jianguo Xia et al.
NUCLEIC ACIDS RESEARCH (2009)
How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry
Tobias Kind et al.
PLOS ONE (2009)
The chemodiversity of wines can reveal a metabologeography expression of cooperage oak wood
Regis D. Gougeon et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Unraveling different chemical fingerprints between a champagne wine and its aerosols
Gerard Liger-Belair et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Mass spectrometry-based metabolomics: Accelerating the characterization of discriminating signals by combining statistical correlations and ultrahigh resolution
Erwan Werner et al.
ANALYTICAL CHEMISTRY (2008)
Direct introduction of biological samples into a LTQ-Orbitrap hybrid mass spectrometer as a tool for fast metabolome analysis
Geoffrey Madalinski et al.
ANALYTICAL CHEMISTRY (2008)
Towards de novo identification of metabolites by analyzing tandem mass spectra
Sebastian Boecker et al.
BIOINFORMATICS (2008)
Mass spectrometry for the identification of the discriminating signals from metabolomics: Current status and future trends
Erwan Werner et al.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2008)
Towards high-throughput metabolomics using ultrahigh-field Fourier transform ion cyclotron resonance mass spectrometry
Jun Han et al.
METABOLOMICS (2008)
Metabolite annotations based on the integration of mass spectral information
Yoko Iijima et al.
PLANT JOURNAL (2008)
Mass defect profiles of biological matrices and the general applicability of mass defect filtering for metabolite detection
Haiying Zhang et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2008)
Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers
Chris Hopley et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2008)
Method for lipidomic analysis: p53 expression modulation of sulfatide, ganglioside, and phospholipid composition of U87 MG glioblastoma cells
Huan He et al.
ANALYTICAL CHEMISTRY (2007)
Proposed minimum reporting standards for chemical analysis
Lloyd W. Sumner et al.
METABOLOMICS (2007)
Data processing for mass spectrometry-based metabolomics
Mikko Katajamaa et al.
JOURNAL OF CHROMATOGRAPHY A (2007)
The application of electrospray ionization coupled to ultrahigh resolution mass spectrometry for the molecular characterization of natural organic matter
Rachel L. Sleighter et al.
JOURNAL OF MASS SPECTROMETRY (2007)
Analytical strategies for identifying drug metabolites
Chandra Prakash et al.
MASS SPECTROMETRY REVIEWS (2007)
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
Tobias Kind et al.
BMC BIOINFORMATICS (2007)
Fundamentals of molecular formula assignment to ultrahigh resolution mass data of natural organic matter
Boris P. Koch et al.
ANALYTICAL CHEMISTRY (2007)
HMDB: the human metabolome database
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2007)
Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry
Norbert Stoll et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2006)
Detection and characterization of metabolites in biological matrices using mass defect filtering of liquid chromatography/high resolution mass spectrometry data
Mingshe Zhu et al.
DRUG METABOLISM AND DISPOSITION (2006)
Dynamic range of mass accuracy in LTQ Orbitrap hybrid mass spectrometer
Alexander Makarov et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2006)
Metabolomic database annotations via query of elemental compositions:: Mass accuracy is insufficient even at less than 1 ppm
Tobias Kind et al.
BMC BIOINFORMATICS (2006)
Application of a linear ion trap/orbitrap mass spectrometer in metabolite characterization studies: Examination of the human liver microsomal metabolism of the non-tricyclic anti-depressant nefazodone using data-dependent accurate mass measurements
SM Peterman et al.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2006)
MZmine: toolbox for processing and visualization of mass spectrometry based molecular profile data
M Katajamaa et al.
BIOINFORMATICS (2006)
XCMS: Processing mass spectrometry data for metabolite profiling using Nonlinear peak alignment, matching, and identification
CA Smith et al.
ANALYTICAL CHEMISTRY (2006)
Determination of ion and neutral loss compositions and deconvolution of product ion mass spectra using an orthogonal acceleration time-of-flight mass spectrometer and an ion correlation program
AH Grange et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2006)
METLIN - A metabolite mass spectral database
CA Smith et al.
THERAPEUTIC DRUG MONITORING (2005)
GMD@CSB.DB:: the Golm Metabolome Database
J Kopka et al.
BIOINFORMATICS (2005)
Quantitative proteomic analysis by accurate mass retention time pairs
JC Silva et al.
ANALYTICAL CHEMISTRY (2005)
Metabolomics applications of FT-ICR mass spectrometry
SC Brown et al.
MASS SPECTROMETRY REVIEWS (2005)
Measuring the metabolome: current analytical technologies
WB Dunn et al.
ANALYST (2005)
Liquid chromatography coupled to negative electrospray/ion trap mass spectrometry for the identification of isomeric glutathione conjugates of catechol estrogens
E Rathahao et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2004)
Identification of black carbon derived structures in a volcanic ash soil humic acid by Fourier transform ion cyclotron resonance mass spectrometry
RW Kramer et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2004)
Two- and three-dimensional van Krevelen diagrams: A graphical analysis complementary to the Kendrick mass plot for sorting elemental compositions of complex organic mixtures based on ultrahigh-resolution broadband Fourier transform ion cyclotron resonance mass measurements
ZG Wu et al.
ANALYTICAL CHEMISTRY (2004)
Petroleomics: The next grand challenge for chemical analysis
AG Marshall et al.
ACCOUNTS OF CHEMICAL RESEARCH (2004)
Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the van Krevelen diagram
S Kim et al.
ANALYTICAL CHEMISTRY (2003)
A software filter to remove interference ions from drug metabolites in accurate mass liquid chromatography/mass spectrometric analyses
HY Zhang et al.
JOURNAL OF MASS SPECTROMETRY (2003)
'Mass defect' tags for biomolecular mass spectrometry
MP Hall et al.
JOURNAL OF MASS SPECTROMETRY (2003)
Biotransformations of bisphenol A in a mammalian model: answers and new questions raised by low-dose metabolic fate studies in pregnant CD1 mice
D Zalko et al.
ENVIRONMENTAL HEALTH PERSPECTIVES (2003)
Utility of three types of mass spectrometers for determining elemental compositions of ions formed from chromatographically separated compounds
AH Grange et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2002)
Kendrick mass defect spectrum: A compact visual analysis for ultrahigh-resolution broadband mass spectra
CA Hughey et al.
ANALYTICAL CHEMISTRY (2001)
Investigation of the in vitro metabolism of 17β-estradiol by LC-MS/MS using ESI and APCI
E Rathahao et al.
ANALUSIS (2000)