Spectral trees as a robust annotation tool in LC–MS based metabolomics

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Metabolomics

• Publication date

  2012-08-01

• Fields of study

  Biology, Chemistry, Environmental Science

• Identifiers
  DOI 10.1007/s11306-011-0363-7
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Polyphenol identification based on systematic and robust high-resolution accurate mass spectrometry fragmentation.

  2011cited by this paper
• Computing fragmentation trees from tandem mass spectrometry data.

  2011cited by this paper
• Advances in structure elucidation of small molecules using mass spectrometry

  2010cited by this paper
• Metabolite profiling and quantification of phenolic compounds in methanol extracts of tomato fruit.

  2010cited by this paper
• Improved characterization of tomato polyphenols using liquid chromatography/electrospray ionization linear ion trap quadrupole Orbitrap mass spectrometry and liquid chromatography/electrospray ionization tandem mass spectrometry.

  2010cited by this paper
• Tomato ( Lycopersicon esculentum ) seeds: new flavonols and cytotoxic effect.

  2010cited by this paper
• Structural characterization of flavonoid glycosides by multi-stage mass spectrometry.

  2010influential reference
• Coupling liquid chromatography to Orbitrap mass spectrometry.

  2010cited by this paper
• Identification and quantification of glucosinolates in rapeseed using liquid chromatography–ion trap mass spectrometry

  2009influential reference
• Determination of ion structures in structurally related compounds using precursor ion fingerprinting

  2009influential reference
• Characterization and quantification of flavonoids and hydroxycinnamic acids in curly kale (Brassica oleracea L. Convar. acephala Var. sabellica) by HPLC-DAD-ESI-MSn.

  2009cited by this paper
• Review of flavonoids and other phenolics from fruits of different tomato (Lycopersicon esculentum Mill.) cultivars.

  2009cited by this paper
• Simultaneous identification of glucosinolates and phenolic compounds in a representative collection of vegetable Brassica rapa.

  2009cited by this paper
• Class targeted metabolomics: ESI ion trap screening methods for glucosinolates based on MSn fragmentation.

  2008cited by this paper
• Metabolome Analysis of Biosynthetic Mutants Reveals a Diversity of Metabolic Changes and Allows Identification of a Large Number of New Compounds in Arabidopsis1[W][OA]

  2008cited by this paper
• Metabolite Profiling of Chalcones and Flavanones in Tomato Fruit

  2008influential reference
• MS/MS spectral tag-based annotation of non-targeted profile of plant secondary metabolites

  2008cited by this paper
• Mass spectrometry for the identification of the discriminating signals from metabolomics: current status and future trends.

  2008cited by this paper
• Current and emerging mass-spectrometry technologies for metabolomics

  2008cited by this paper
• Current trends and future requirements for the mass spectrometric investigation of microbial, mammalian and plant metabolomes

  2008cited by this paper
• Phytochemical genomics in Arabidopsis thaliana: A case study for functional identification of flavonoid biosynthesis genes

  2007cited by this paper
• Untargeted large-scale plant metabolomics using liquid chromatography coupled to mass spectrometry

  2007cited by this paper
• Tissue specialization at the metabolite level is perceived during the development of tomato fruit.

  2007cited by this paper
• Metabolomics technologies and metabolite identification

  2007cited by this paper
• Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

  2007cited by this paper
• Proposed minimum reporting standards for chemical analysis

  2007cited by this paper
• Characterization of flavonol conjugates in immature leaves of pak choi [Brassica rapa L. Ssp. chinensis L. (Hanelt.)] by HPLC-DAD and LC-MS/MS.

  2006cited by this paper
• Orbitrap Mass Analyzer – Overview and Applications in Proteomics

  2006cited by this paper
• Performance evaluation of a hybrid linear ion trap/orbitrap mass spectrometer.

  2006cited by this paper
• Orbitrap Mass Analyzer - Overview and Applications

  2006cited by this paper
• Discriminating between the six isomers of dicaffeoylquinic acid by LC-MS(n).

  2005cited by this paper
• Profiling of Arabidopsis Secondary Metabolites by Capillary Liquid Chromatography Coupled to Electrospray Ionization Quadrupole Time-of-Flight Mass Spectrometry1

  2004cited by this paper
• Mass spectrometric methods for the characterisation and differentiation of isomeric O-diglycosyl flavonoids.

  2001cited by this paper
• Simultaneous identification of GSTP1 Ile105→Val105 and Ala114→Val114 substitutions using an amplification refractory mutation systempolymerase chain reactionassay: studies in patients with asthma

  2001cited by this paper
• Evaluation of Q-TOF-MS/MS and multiple stage IT-MSn for the dereplication of flavonoids and related compounds in crude plant extracts

  2000influential reference
• Journal of agricultural and food chemistry-2000

  2000cited by this paper

• Unveiling the anticancer potential of medicinal plants: metabolomics and analytical tools in phytomedicine.

  2025cites this paper
• MSnLib: efficient generation of open multi-stage fragmentation mass spectral libraries

  2025cites this paper
• A Workflow to Perform Targeted Metabolomics at the Untargeted Scale on a Triple Quadrupole Mass Spectrometer

  2021cites this paper
• Metabolomics-Guided Elucidation of Plant Abiotic Stress Responses in the 4IR Era: An Overview

  2021cites this paper
• Novel routes towards bioplastics from plants: elucidation of the methylperillate biosynthesis pathway from Salvia dorisiana trichomes

  2020cites this paper
• Natural variation in specialised metabolites production in the leafy vegetable spider plant (Gynandropsis gynandra L. (Briq.)) in Africa and Asia.

  2020cites this paper
• Modulation of the Tomato Fruit Metabolome by LED Light

  2020cites this paper
• Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages.

  2020cites this paper
• Developments and pitfalls in the characterization of phenolic compounds in food: From targeted analysis to metabolomics-based approaches

  2020cites this paper
• Azolla ferns testify: seed plants and ferns share a common ancestor for leucoanthocyanidin reductase enzymes

  2020cites this paper
• Identification of Bioactive Phytochemicals in Mulberries

  2019cites this paper
• From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

  2019cites this paper
• A genetical metabolomics approach for bioprospecting plant biosynthetic gene clusters

  2019cites this paper
• The Role of Ultra Performance Liquid Chromatography-Mass Spectrometry in Metabolic Phenotyping

  2019cites this paper
• Induction of EpRE-mediated gene expression by a series of mediterranean botanicals and their constituents.

  2019cites this paper
• Metabolomics of Thrips Resistance in Pepper (Capsicum spp.) Reveals Monomer and Dimer Acyclic Diterpene Glycosides as Potential Chemical Defenses

  2019cites this paper
• MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools

  2019cites this paper
• Translocation and de novo synthesis of eicosapentaenoic acid (EPA) during nitrogen starvation in Nannochloropsis gaditana

  2019cites this paper
• Metabolomic Approaches in Plant Research

  2019cites this paper
• Epigenetic mapping of the Arabidopsis metabolome reveals mediators of the epigenotype-phenotype map

  2018cites this paper
• Computational Methods for High-Throughput Small RNA Analysis in Plants

  2018cites this paper
• Broad spectrum insect resistance and metabolites in close relatives of the cultivated tomato

  2018cites this paper
• Epigenetic mapping of the metabolome reveals mediators of the epigenotype-phenotype map

  2018cites this paper
• The tomato MAX1 homolog, SlMAX1, is involved in the biosynthesis of tomato strigolactones from carlactone.

  2018cites this paper
• Metabolite variation in the lettuce gene pool: towards healthier crop varieties and food

  2018cites this paper
• Accelerating Metabolite Identification in Natural Product Research: Toward an Ideal Combination of Liquid Chromatography-High-Resolution Tandem Mass Spectrometry and NMR Profiling, in Silico Databases, and Chemometrics.

  2018cites this paper
• Untargeted Mass Spectrometry-Based Metabolomics Tracks Molecular Changes in Raw and Processed Foods and Beverages

  2018cites this paper
• Orchestration of transcriptome, proteome and metabolome in the diatom Phaeodactylum tricornutum during nitrogen limitation

  2018cites this paper
• Photosynthetic efficiency in microalgal lipid production

  2017cites this paper
• Supporting analysis, visualisation and biological interpretation of metabolomics datasets

  2017cites this paper
• In vitro bioassays to evaluate beneficial and adverse health effects of botanicals: promises and pitfalls.

  2017cites this paper
• Discrimination of pancreatic cancer and pancreatitis by LC-MS metabolomics

  2017cites this paper
• Nutrikinetic assessment of polyphenol exposure

  2017cites this paper
• Chemical composition and anti-inflammatory activity of the leaves of Byrsonima verbascifolia

  2016cites this paper
• Identification of triacylglycerol using automated annotation of high resolution multistage mass spectral trees.

  2016cites this paper
• The WEIZMASS spectral library for high-confidence metabolite identification

  2016cites this paper
• Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication.

  2016cites this paper
• Enhanced acylcarnitine annotation in high-resolution mass 1 spectrometry data : 2 fragmentation analysis for the classification and annotation of 3 acylcarnitines 4 5 Running title : Enhanced small molecule annotation 6 7

  2015cites this paper
• Erratum to: A new strategy for MS/MS data acquisition applying multiple data dependent experiments on Orbitrap mass spectrometers in non-targeted metabolomic applications

  2015cites this paper
• Current approaches and challenges for the metabolite profiling of complex natural extracts.

  2015cites this paper
• Metabonomics

  2015cites this paper
• Development Of Inlet And Vacuum Ionization Methods For Characterization Of Biological Materials By Mass Spectrometry

  2015cites this paper
• Sample collection and preparation of biofluids and extracts for gas chromatography-mass spectrometry.

  2015cites this paper
• Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics.

  2015cites this paper
• Enhanced Acylcarnitine Annotation in High-Resolution Mass Spectrometry Data: Fragmentation Analysis for the Classification and Annotation of Acylcarnitines

  2015influential citation
• Ion tree-based structure elucidation of acetophenone dimers (AtA) from Acronychia pedunculata and their identification in extracts by liquid chromatography electrospray ionization LTQ-Orbitrap mass spectrometry.

  2015cites this paper
• A new strategy for MS/MS data acquisition applying multiple data dependent experiments on Orbitrap mass spectrometers in non-targeted metabolomic applications

  2014cites this paper
• Control of anthocyanin and non-flavonoid compounds by anthocyanin-regulating MYB and bHLH transcription factors in Nicotiana benthamiana leaves

  2014cites this paper
• Metabolomics reveals organ-specific metabolic rearrangements during early tomato seedling development

  2014cites this paper
• Evaluation of tobacco (Nicotiana tabacum L. cv. Petit Havana SR1) hairy roots for the production of geraniol, the first committed step in terpenoid indole alkaloid pathway.

  2014cites this paper
• Metabolomics investigation of flavonoid synthesis in soybean leaves depending on the growth stage

  2014cites this paper
• Rapid Identification of Coumarins from Micromelum falcatum by UPLC-HRMS/MS and Targeted Isolation of Three New Derivatives

  2014cites this paper
• A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged Escherichia coli

  2014cites this paper
• In silico prediction and automatic LC-MS(n) annotation of green tea metabolites in urine.

  2014cites this paper
• Advanced metabolomics for the discrimination of uropathogenic Escherichia coli and their response to antibiotics

  2014cites this paper
• Missing heritability and soft inheritance of morphology and metabolism in Arabidopsis

  2014cites this paper
• Towards automated identification of metabolites using mass spectral trees

  2014cites this paper
• Phytochemical investigation of Acronychia species using NMR and LC-MS based dereplication and metabolomics approaches

  2014influential citation
• Chapter 10 – Metabolomics

  2014cites this paper
• Metabolomics reveals organ-specific metabolic rearrangements during early tomato seedling development Maria Victoria Gomez RoldanBas EngelRic C. H. de VosPieter Vereijken • Laura AstolaMarian GroenenboomHenri van de GeestArnaud Bovy • Jaap MolenaarFred van EeuwijkRobert D. Hall

  2014cites this paper
• LC-MS residue analysis of antibiotics : what selectivity is adequate?

  2013influential citation
• A Rough Guide to Metabolite Identification Using High Resolution Liquid Chromatography Mass Spectrometry in Metabolomic Profiling in Metazoans

  2013cites this paper
• Structural elucidation of low abundant metabolites in complex sample matrices

  2013cites this paper
• Geraniol hydroxylase and hydroxygeraniol oxidase activities of the CYP76 family of cytochrome P450 enzymes and potential for engineering the early steps of the (seco)iridoid pathway.

  2013cites this paper
• Characterization of two geraniol synthases from Valeriana officinalis and Lippia dulcis: similar activity but difference in subcellular localization.

  2013cites this paper
• Industrial processing effects on phenolic compounds in sour cherry (Prunus cerasus L.) fruit

  2013cites this paper
• Liquid Chromatographic–Mass Spectrometric Analysis of Flavonoids

  2013cites this paper
• Elucidation of the secoiridoid pathway in Catharanthus roseus

  2013cites this paper
• Structural characterization of flavonoid glycosides from leaves of wheat (Triticum aestivum L.) using LC/MS/MS profiling of the target compounds.

  2013cites this paper
• Automated pipeline for de novo metabolite identification using mass-spectrometry-based metabolomics.

  2013cites this paper
• Automatic chemical structure annotation of an LC-MS(n) based metabolic profile from green tea.

  2013cites this paper
• Changes in polyphenol content during production of grape juice concentrate.

  2013cites this paper
• Computational Analyses of Spectral Trees from Electrospray Multi-Stage Mass Spectrometry to Aid Metabolite Identification

  2013cites this paper
• Metabolic and Transcriptomic Changes Induced in Arabidopsis by the Rhizobacterium Pseudomonas fluorescens SS1011[W][OA]

  2012cites this paper
• Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake.

  2012cites this paper
• Structural annotation and elucidation of conjugated phenolic compounds in black, green, and white tea extracts.

  2012cites this paper
• Substructure-based annotation of high-resolution multistage MS(n) spectral trees.

  2012cites this paper
• A workflow for bacterial metabolic fingerprinting and lipid A workflow for bacterial metabolic fingerprinting and lipid profiling: application to Ciprofloxacin challenged Escherichia coli profiling: application to Ciprofloxacin challenged Escherichia coli

  year unknowncites this paper