Identification of small molecules using accurate mass MS/MS search (Q29994570)

7

Gert Wohlgemuth

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Sajjan S Mehta

Sajjan S Mehta

6

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Dinesh K Barupal

Dinesh Kumar Barupal

8

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Tomáš Čajka

Tomas Cajka

3

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Tobias Kind

Tobias Kind

1

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Megan R Showalter

9

Megan R Showalter

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Hiroshi Tsugawa

2

Hiroshi Tsugawa

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author name string

Yan Ma

4

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Zijuan Lai

5

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Masanori Arita

Mass Spectrometry Reviews

10

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language of work or name

English

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publication date

24 April 2017

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published in

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cites work

Comprehensive analysis of lipids in biological systems by liquid chromatography-mass spectrometry

1 reference

Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects

22 May 2017

1 reference

Ion activation methods for tandem mass spectrometry

22 May 2017

1 reference

MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis

22 May 2017

1 reference

An in silico MS/MS library for automatic annotation of novel FAHFA lipids

22 May 2017

1 reference

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

22 May 2017

1 reference

In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics

22 May 2017

1 reference

Automatic recalibration and processing of tandem mass spectra using formula annotation

22 May 2017

1 reference

MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data

22 May 2017

1 reference

Metabolomics Workbench: An international repository for metabolomics data and metadata, metabolite standards, protocols, tutorials and training, and analysis tools

22 May 2017

1 reference

Optimization and testing of mass spectral library search algorithms for compound identification

22 May 2017

1 reference

SPLASH, a hashed identifier for mass spectra

22 May 2017

1 reference

Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees

22 May 2017

1 reference

MassBank: a public repository for sharing mass spectral data for life sciences

22 May 2017

1 reference

Liquid chromatography quadrupole time-of-flight mass spectrometry characterization of metabolites guided by the METLIN database

22 May 2017

1 reference

How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry

22 May 2017

1 reference

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

22 May 2017

1 reference

RIKEN tandem mass spectral database (ReSpect) for phytochemicals: A plant-specific MS/MS-based data resource and database

22 May 2017

1 reference

The WEIZMASS spectral library for high-confidence metabolite identification

22 May 2017

1 reference

OpenMS: a flexible open-source software platform for mass spectrometry data analysis

22 May 2017

1 reference

OpenMS - an open-source software framework for mass spectrometry

22 May 2017

1 reference

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

22 May 2017

1 reference

Advances in structure elucidation of small molecules using mass spectrometry

22 May 2017

1 reference

Current approaches and challenges for the metabolite profiling of complex natural extracts

22 May 2017

1 reference

The importance of mass spectrometric dereplication in fungal secondary metabolite analysis

22 May 2017

1 reference

Mass spectral reference libraries: an ever-expanding resource for chemical identification

22 May 2017

1 reference

Open-access metabolomics databases for natural product research: present capabilities and future potential.

21 January 2018

1 reference

Liquid chromatography-mass spectrometry in metabolomics research: mass analyzers in ultra high pressure liquid chromatography coupling

21 January 2018

1 reference

Spectral library searching in proteomics

21 January 2018

1 reference

Pivotal role of computers and software in mass spectrometry - SEQUEST and 20 years of tandem MS database searching

21 January 2018

1 reference

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

21 January 2018

1 reference

Recent developments in liquid chromatography-mass spectrometry and related techniques

21 January 2018

1 reference

Hybrid mass spectrometers for tandem mass spectrometry

21 January 2018

1 reference

Advances in ultrasensitive mass spectrometry of organic molecules

21 January 2018

1 reference

Unpredictability of metabolism--the key role of metabolomics science in combination with next-generation genome sequencing

21 January 2018

1 reference

Mass spectrometry for the identification of the discriminating signals from metabolomics: current status and future trends

21 January 2018

1 reference

High-speed MALDI MS/MS imaging mass spectrometry using continuous raster sampling.

21 January 2018

1 reference

Gas chromatography coupled to atmospheric pressure ionization mass spectrometry (GC-API-MS): review

21 January 2018

1 reference

Atmospheric-pressure chemical ionization tandem mass spectrometry (APGC/MS/MS) an alternative to high-resolution mass spectrometry (HRGC/HRMS) for the determination of dioxins

21 January 2018

1 reference

High energy collisions on tandem time-of-flight mass spectrometers

21 January 2018

1 reference

Tuning compounds for electrospray ionization/in-source collision-induced dissociation and mass spectra library searching

21 January 2018

1 reference

Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products.

21 January 2018

1 reference

Evolution of Orbitrap Mass Spectrometry Instrumentation

21 January 2018

1 reference

Comparison of the activation time effects and the internal energy distributions for the CID, PQD and HCD excitation modes.

21 January 2018

1 reference

Establishment of local searching methods for orbitrap-based high throughput metabolomics analysis.

21 January 2018

1 reference

Electron-induced dissociation (EID) for structure characterization of glycerophosphatidylcholine: determination of double-bond positions and localization of acyl chains

21 January 2018

1 reference

Ion/neutral, ion/electron, ion/photon, and ion/ion interactions in tandem mass spectrometry: do we need them all? Are they enough?

21 January 2018

1 reference

An untargeted metabolomic workflow to improve structural characterization of metabolites

21 January 2018

1 reference

Selectivity of LC-MS/MS analysis: implication for proteomics experiments.

21 January 2018

1 reference

Applying 'Sequential Windowed Acquisition of All Theoretical Fragment Ion Mass Spectra' (SWATH) for systematic toxicological analysis with liquid chromatography-high-resolution tandem mass spectrometry

21 January 2018

1 reference

Autonomous metabolomics for rapid metabolite identification in global profiling

21 January 2018

1 reference

High resolution mass spectrometry based techniques at the crossroads of metabolic pathways

21 January 2018

1 reference

Ultra high resolution linear ion trap Orbitrap mass spectrometer (Orbitrap Elite) facilitates top down LC MS/MS and versatile peptide fragmentation modes

21 January 2018

1 reference

A comprehensive quantification method for eicosanoids and related compounds by using liquid chromatography/mass spectrometry with high speed continuous ionization polarity switching

21 January 2018

1 reference

Increasing lipidomic coverage by selecting optimal mobile-phase modifiers in LC–MS of blood plasma

21 January 2018

1 reference

High-sensitivity ion mobility spectrometry/mass spectrometry using electrodynamic ion funnel interfaces

21 January 2018

1 reference

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

21 January 2018

1 reference

Comparison of information-dependent acquisition, SWATH, and MS(All) techniques in metabolite identification study employing ultrahigh-performance liquid chromatography-quadrupole time-of-flight mass spectrometry

21 January 2018

1 reference

Targeted data extraction of the MS/MS spectra generated by data-independent acquisition: a new concept for consistent and accurate proteome analysis

21 January 2018

1 reference

Toward Merging Untargeted and Targeted Methods in Mass Spectrometry-Based Metabolomics and Lipidomics

21 January 2018

1 reference

OpenSWATH enables automated, targeted analysis of data-independent acquisition MS data.

21 January 2018

1 reference

DIANA--algorithmic improvements for analysis of data-independent acquisition MS data

21 January 2018

1 reference

Hybrid data acquisition and processing strategies with increased throughput and selectivity: pSMART analysis for global qualitative and quantitative analysis

21 January 2018

1 reference

DIA-Umpire: comprehensive computational framework for data-independent acquisition proteomics

21 January 2018

1 reference

Ion-molecule adduct formation in tandem mass spectrometry

21 January 2018

1 reference

LipidBlast templates as flexible tools for creating new in-silico tandem mass spectral libraries

21 January 2018

1 reference

Greazy: Open-Source Software for Automated Phospholipid Tandem Mass Spectrometry Identification.

21 January 2018

1 reference

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

21 January 2018

1 reference

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

21 January 2018

1 reference

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication.

21 January 2018

1 reference

Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways.

21 January 2018

1 reference

Towards first principles calculation of electron impact mass spectra of molecules

21 January 2018

1 reference

MyCompoundID MS/MS Search: Metabolite Identification Using a Library of Predicted Fragment-Ion-Spectra of 383,830 Possible Human Metabolites

21 January 2018

1 reference

The critical evaluation of a comprehensive mass spectral library

21 January 2018

1 reference

Quality evaluation of tandem mass spectral libraries

21 January 2018

1 reference

Quality control for building libraries from electrospray ionization tandem mass spectra

21 January 2018

1 reference

Mass Spectral Library Quality Assurance by Inter-Library Comparison

21 January 2018

1 reference

MSnbase-an R/Bioconductor package for isobaric tagged mass spectrometry data visualization, processing and quantitation

21 January 2018

1 reference

msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry-Based Fragmentation in Metabolomics

21 January 2018

1 reference

SWATH Mass Spectrometry Performance Using Extended Peptide MS/MS Assay Libraries

21 January 2018

1 reference

RAMClust: a novel feature clustering method enables spectral-matching-based annotation for metabolomics data

21 January 2018

1 reference

Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers

21 January 2018

1 reference

ProteoWizard: open source software for rapid proteomics tools development

21 January 2018

1 reference

Evaluation of mass spectral library search algorithms implemented in commercial software

21 January 2018

1 reference

Probability based matching of mass spectra. Rapid identification of specific compounds in mixtures

21 January 2018

1 reference

Estimating probabilities of correct identification from results of mass spectral library searches

21 January 2018

1 reference

Evaluation of the comparability of spectra generated using a tuning point protocol on twelve electrospray ionisation tandem-in-space mass spectrometers

21 January 2018

1 reference

Methods to Calculate Spectrum Similarity

21 January 2018

1 reference

X-Rank: a robust algorithm for small molecule identification using tandem mass spectrometry

21 January 2018

1 reference

On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm

21 January 2018

1 reference

Testing an alternative search algorithm for compound identification with the 'Wiley Registry of Tandem Mass Spectral Data, MSforID'.

21 January 2018

1 reference

LipidBlast in silico tandem mass spectrometry database for lipid identification

21 January 2018

1 reference

Applying Tandem Mass Spectral Libraries for Solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012.

21 January 2018

1 reference

Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa

21 January 2018

1 reference

Bar Coding MS(2) Spectra for Metabolite Identification

21 January 2018

1 reference

Untargeted Metabolomics Strategies-Challenges and Emerging Directions

21 January 2018

1 reference

Application of electrospray ionization product ion spectra for identification with atmospheric pressure matrix-assisted laser desorption/ionization mass spectrometry - a case study with seized drugs

21 January 2018

1 reference

Towards a universal LC-MS screening procedure - can an LIT LC-MS(n) screening approach and reference library be used on a quadrupole-LIT hybrid instrument?

21 January 2018

1 reference

Quantitative Comparison of Tandem Mass Spectra Obtained on Various Instruments

21 January 2018

1 reference

Building high-quality assay libraries for targeted analysis of SWATH MS data

21 January 2018

1 reference

A library of atmospheric pressure ionization daughter ion mass spectra based on wideband excitation in an ion trap mass spectrometer

21 January 2018

1 reference

Reproducible product-ion tandem mass spectra on various liquid chromatography/mass spectrometry instruments for the development of spectral libraries

21 January 2018

1 reference

Correction of precursor and product ion relative abundances in order to standardize CID spectra and improve Ecom50 accuracy for non-targeted metabolomics

21 January 2018

1 reference

Ion annotation-assisted analysis of LC-MS based metabolomic experiment

21 January 2018

1 reference

In-source fragmentation and accurate mass analysis of multiclass flavonoid conjugates by electrospray ionization time-of-flight mass spectrometry

21 January 2018

1 reference

Avoiding misannotation of in-source fragmentation products as cellular metabolites in liquid chromatography-mass spectrometry-based metabolomics

21 January 2018

1 reference

Reaction of arylium ions with the collision gas N2 in electrospray ionization mass spectrometry.

21 January 2018

1 reference

Integrated, nontargeted ultrahigh performance liquid chromatography/electrospray ionization tandem mass spectrometry platform for the identification and relative quantification of the small-molecule complement of biological systems

21 January 2018

1 reference

Identification of meat products by shotgun spectral matching.

21 January 2018

1 reference

Tandem mass spectral libraries of peptides and their roles in proteomics research

21 January 2018

1 reference

Mass spectral similarity for untargeted metabolomics data analysis of complex mixtures.

21 January 2018

1 reference

Mass Spectral Feature List Optimizer (MS-FLO): A Tool To Minimize False Positive Peak Reports in Untargeted Liquid Chromatography-Mass Spectroscopy (LC-MS) Data Processing.

21 January 2018

1 reference

Spectral archives: extending spectral libraries to analyze both identified and unidentified spectra

21 January 2018

1 reference

Recognizing millions of consistently unidentified spectra across hundreds of shotgun proteomics datasets

21 January 2018

1 reference

Simultaneous screening of targeted and non-targeted contaminants using an LC-QTOF-MS system and automated MS/MS library searching

21 January 2018

1 reference

Metabolite identification for mass spectrometry-based metabolomics using multiple types of correlated ion information

21 January 2018

1 reference

An MS/MS library on an ion-trap instrument for efficient dereplication of natural products. Different fragmentation patterns for [M + H]+ and [M + Na]+ ions

21 January 2018

1 reference

Creation and comparison of MS/MS spectral libraries using quadrupole ion trap and triple-quadrupole mass spectrometers

21 January 2018

1 reference

Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS.

21 January 2018

1 reference

Determination of ion structures in structurally related compounds using precursor ion fingerprinting

21 January 2018

1 reference

METLIN: a metabolite mass spectral database

21 January 2018

1 reference

isoMETLIN: a database for isotope-based metabolomics

21 January 2018

1 reference

Evaluation of the sensitivity of the 'Wiley registry of tandem mass spectral data, MSforID' with MS/MS data of the 'NIST/NIH/EPA mass spectral library'.

21 January 2018

1 reference

Evaluation of the performance of a tandem mass spectral library with mass spectral data extracted from literature

21 January 2018

1 reference

On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library. 3. Focus on ion trap and upfront CID.

21 January 2018

1 reference

ESI-MS/MS library of 1,253 compounds for application in forensic and clinical toxicology

21 January 2018

1 reference

Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

21 January 2018

1 reference

Fragmentation of toxicologically relevant drugs in positive-ion liquid chromatography-tandem mass spectrometry

21 January 2018

1 reference

Fragmentation of toxicologically relevant drugs in negative-ion liquid chromatography-tandem mass spectrometry

21 January 2018

1 reference

Drugs of abuse screening in urine as part of a metabolite-based LC-MSn screening concept

21 January 2018

1 reference

Development of the first metabolite-based LC-MS(n) urine drug screening procedure-exemplified for antidepressants.

21 January 2018

1 reference

Mass spectrometry tools and workflows for revealing microbial chemistry

21 January 2018

1 reference

MS/MS spectral tag-based annotation of non-targeted profile of plant secondary metabolites

21 January 2018

1 reference

Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants

21 January 2018

1 reference

Construction of an Ultrahigh Pressure Liquid Chromatography-Tandem Mass Spectral Library of Plant Natural Products and Comparative Spectral Analyses

21 January 2018

1 reference

Online spectral library for GC-atmospheric pressure chemical ionization-ToF MS.

21 January 2018

1 reference

Accurate dereplication of bioactive secondary metabolites from marine-derived fungi by UHPLC-DAD-QTOFMS and a MS/HRMS library

21 January 2018

1 reference

XCMS2: processing tandem mass spectrometry data for metabolite identification and structural characterization

21 January 2018

1 reference

Combined use of ESI-QqTOF-MS and ESI-QqTOF-MS/MS with mass-spectral library search for qualitative analysis of drugs

21 January 2018

1 reference

Mass++: A Visualization and Analysis Tool for Mass Spectrometry

21 January 2018

1 reference

Protocol for an electrospray ionization tandem mass spectral product ion library: development and application for identification of 240 pesticides in foods

21 January 2018

1 reference

Combined LC/UV/MS and NMR Strategies for the Dereplication of Marine Natural Products

21 January 2018

1 reference

High-resolution MS, MS/MS, and UV database of fungal secondary metabolites as a dereplication protocol for bioactive natural products.

21 January 2018

1 reference

Identification of flavonoids using liquid chromatography with electrospray ionization and ion trap tandem mass spectrometry with an MS/MS library

21 January 2018

1 reference

Dual parallel electrospray ionization and atmospheric pressure chemical ionization mass spectrometry (MS), MS/MS and MS/MS/MS for the analysis of triacylglycerols and triacylglycerol oxidation products

21 January 2018

1 reference

Development and practical application of a library of CID accurate mass spectra of more than 2,500 toxic compounds for systematic toxicological analysis by LC-QTOF-MS with data-dependent acquisition

21 January 2018

1 reference

Rapid screening and confirmation of drugs and toxic compounds in biological specimens using liquid chromatography/ion trap tandem mass spectrometry and automated library search

21 January 2018

1 reference

Development of a multi-target screening analysis for 301 drugs using a QTrap liquid chromatography/tandem mass spectrometry system and automated library searching

21 January 2018

1 reference

Data independent acquisition-digital archiving mass spectrometry: application to single kernel mycotoxin analysis of Fusarium graminearum infected maize.

21 January 2018

1 reference

Use of an accurate-mass database for the systematic identification of transformation products of organic contaminants in wastewater effluents.

21 January 2018

1 reference

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

21 January 2018

1 reference

A fast liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QToF-MS) method for the identification of organic explosives and propellants

21 January 2018

1 reference

Performance evaluation of three liquid chromatography mass spectrometry methods for broad spectrum drug screening

21 January 2018

1 reference

Comparison of Information-Dependent Acquisition on a Tandem Quadrupole TOF vs a Triple Quadrupole Linear Ion Trap Mass Spectrometer for Broad-Spectrum Drug Screening

21 January 2018

1 reference

Towards a full reference library of MS(n) spectra. II: A perspective from the library of pesticide spectra extracted from the literature/Internet

21 January 2018

1 reference

Strategies for the multi-residue analysis of 100 pesticides by liquid chromatography-triple quadrupole mass spectrometry

21 January 2018

1 reference

Wide-scope screening of pesticides in fruits and vegetables using information-dependent acquisition employing UHPLC-QTOF-MS and automated MS/MS library searching

21 January 2018

1 reference

MS/MS networking guided analysis of molecule and gene cluster families.

21 January 2018

1 reference

New kids on the block: novel informatics methods for natural product discovery

21 January 2018

1 reference

Computational mass spectrometry for metabolomics: identification of metabolites and small molecules

21 January 2018

1 reference

Jane: suggesting journals, finding experts

21 January 2018

1 reference

A new strategy for MS/MS data acquisition applying multiple data dependent experiments on Orbitrap mass spectrometers in non-targeted metabolomic applications

21 January 2018

1 reference