Identifying the Unknowns by Aligning Fragmentation Trees

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Identifying the Unknowns by Aligning Fragmentation Trees is …
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scholarly articleQ13442814

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P356DOI10.1021/AC300304U
P698PubMed publication ID22390817
P5875ResearchGate publication ID221888473

P50authorThomas ZichnerQ51916322
Sebastian BöckerQ63208429
Franziska HufskyQ64358327
Florian RascheQ102753432
Kerstin ScheubertQ116687755
P2093author name stringAleš Svatoš
Marco Kai
P2860cites workRecent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and BioinformaticsQ27065423
Elemental composition determination based on MSnQ27134827
MassBank: a public repository for sharing mass spectral data for life sciencesQ27809667
Mass spectrometry-based proteomicsQ28182890
Empirical statistical model to estimate the accuracy of peptide identifications made by MS/MS and database searchQ28211385
Advances in structure elucidation of small molecules using mass spectrometryQ28743720
PubChem: a public information system for analyzing bioactivities of small moleculesQ28842768
Gaussian graphical modeling reconstructs pathway reactions from high-throughput metabolomics dataQ30997243
Creation and comparison of MS/MS spectral libraries using quadrupole ion trap and triple-quadrupole mass spectrometersQ33200547
FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric dataQ33365583
Determination of ion structures in structurally related compounds using precursor ion fingerprintingQ33388023
In silico methods for predicting metabolism and mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screeningQ33399778
On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study.Q33402532
Mass spectrometry for the identification of the discriminating signals from metabolomics: current status and future trendsQ33440434
Decision tree supported substructure prediction of metabolites from GC-MS profilesQ33595767
Computing fragmentation trees from tandem mass spectrometry dataQ33779369
GC/MS based metabolomics: development of a data mining system for metabolite identification by using soft independent modeling of class analogy (SIMCA)Q33889978
Sequencing cyclic peptides by multistage mass spectrometryQ33959589
A Computer Program for Classifying PlantsQ34006445
Computing fragmentation trees from metabolite multiple mass spectrometry dataQ34060956
Chemical substructure identification by mass spectral library searchingQ35038192
How does gene expression clustering work?Q36333333
TOPOLOGICAL MAPPING OF ORGANIC MOLECULES.Q36372308
The biological impact of mass-spectrometry-based proteomicsQ37030528
Strategies for discovering novel cancer biomarkers through utilization of emerging technologiesQ37241749
Automated de novo protein sequencing of monoclonal antibodiesQ41446543
Dereplication and de novo sequencing of nonribosomal peptidesQ42004212
Identification of metabolic network models from incomplete high-throughput datasetsQ42108115
EPoS: a modular software framework for phylogenetic analysisQ43767895
Towards de novo identification of metabolites by analyzing tandem mass spectraQ44805412
Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectraQ48074398
Towards the plant metabolome and beyond.Q51085152
Metabolite identification via the Madison Metabolomics Consortium DatabaseQ59013179
Metabolite profiling: from diagnostics to systems biologyQ80513306
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation†Q99233907
Spectral similarity versus structural similarity: mass spectrometryQ114868648
P433issue7
P407language of work or nameEnglishQ1860
P304page(s)3417-3426
P577publication date2012-04-03
P1433published inAnalytical ChemistryQ485223
P1476titleIdentifying the Unknowns by Aligning Fragmentation Trees
P478volume84

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cites work (P2860)
Q104103137Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets
Q39746956A regression model for calculating the second dimension retention index in comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry
Q47614283A tutorial in small molecule identification via electrospray ionization-mass spectrometry: The practical art of structural elucidation
Q125469273Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation
Q87848023Annotation of the human serum metabolome by coupling three liquid chromatography methods to high-resolution mass spectrometry
Q38691152Application of GC/MS Soft Ionization for Isomeric Biological Compound Analysis
Q39475125Automated pipeline for de novo metabolite identification using mass-spectrometry-based metabolomics
Q102075594Chemically informed analyses of metabolomics mass spectrometry data with Qemistree
Q124694969Chemically-informed Analyses of Metabolomics Mass Spectrometry Data with Qemistree
Q105826282Cheminformatics in MS-based environmental exposomics: Current achievements and future directions
Q40778343Collision-Induced Dissociation Mass Spectrometry: A Powerful Tool for Natural Product Structure Elucidation
Q81825155Comprehensive Tandem-Mass-Spectrometry Coverage of Complex Samples Enabled by Data-Set-Dependent Acquisition
Q56920582Computational annotation of plant metabolomics profiles via a novel network-assisted approach
Q27703094Computational mass spectrometry for small molecules
Q114872548Computational mass spectrometry for small-molecule fragmentation
Q114866426Computational methods for small molecule identification
Q114864640Database-independent molecular formula annotation using Gibbs sampling through ZODIAC
Q34346807De novo analysis of electron impact mass spectra using fragmentation trees
Q38409890Dereplication: racing to speed up the natural products discovery process.
Q51537016Direct mass spectrometric screening of antibiotics from bacterial surfaces using liquid extraction surface analysis.
Q30313969Discovering Regulated Metabolite Families in Untargeted Metabolomics Studies.
Q30895940Extending P450 site-of-metabolism models with region-resolution data.
Q42174883Fast alignment of fragmentation trees
Q62048602Faster Mass Decomposition
Q45253594Finding maximum colorful subtrees in practice
Q62048598Fragmentation Trees Reloaded
Q27902332Fragmentation trees reloaded
Q48134713From genomics to metabolomics, moving toward an integrated strategy for the discovery of fungal secondary metabolites.
Q91739152Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds
Q38167286High resolution mass spectrometry based techniques at the crossroads of metabolic pathways
Q114866623High resolution mass spectrometry for structural identification of metabolites in metabolomics
Q45826223Identification of regioisomers of methylated kaempferol and quercetin by ultra high performance liquid chromatography quadrupole time-of-flight (UHPLC-QTOF) tandem mass spectrometry combined with diagnostic fragmentation pattern analysis.
Q48622431Identification tree based on fragmentation rules for structure elucidation of organophosphorus esters by electrospray mass spectrometry.
Q41717132Improving natural products identification through targeted LC-MS/MS in an untargeted secondary metabolomics workflow.
Q46965359Inhibition of 5-lipoxygenase as anti-inflammatory mode of action of Plectranthus zeylanicus Benth and chemical characterization of ingredients by a mass spectrometric approach
Q124694942MS2Query: reliable and scalable MS mass spectra-based analogue search
Q36118505Mass spectral fragmentation of trimethylsilylated small molecules
Q34339989Mass spectral reference libraries: an ever-expanding resource for chemical identification
Q34165224Mass spectrometry of natural products: current, emerging and future technologies
Q36979806Mass spectrometry of structurally modified DNA.
Q30853422Mass spectrometry tools and workflows for revealing microbial chemistry
Q51830007Mass spectrometry-based metabolomics for the discovery of biomarkers of fruit and vegetable intake: citrus fruit as a case study.
Q34620986MetFusion: integration of compound identification strategies
Q112583192Metabolic Profiling of Rhizobacteria Serratia plymuthica and Bacillus subtilis Revealed Intra- and Interspecific Differences and Elicitation of Plipastatins and Short Peptides Due to Co-cultivation
Q115241495Metabolite Annotation and Identification
Q27156570Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees
Q40750458Metabolite identification through multiple kernel learning on fragmentation trees
Q60292567Metabolomics in plant-herbivore interactions: challenges and applications
Q38262442Modern plant metabolomics: advanced natural product gene discoveries, improved technologies, and future prospects
Q43138295Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees
Q39496250Molecular Formula Identification with SIRIUS.
Q46962344Munronia pinnata (Wall.) Theob.: unveiling phytochemistry and dual inhibition of 5-lipoxygenase and microsomal prostaglandin E2 synthase (mPGES)-1.
Q35790581MyCompoundID MS/MS Search: Metabolite Identification Using a Library of Predicted Fragment-Ion-Spectra of 383,830 Possible Human Metabolites
Q35910173Navigating natural variation in herbivory-induced secondary metabolism in coyote tobacco populations using MS/MS structural analysis
Q111148886Networks and Graphs Discovery in Metabolomics Data Analysis and Interpretation
Q35154173New kids on the block: novel informatics methods for natural product discovery
Q31135411Optimization of LC-Orbitrap-HRMS acquisition and MZmine 2 data processing for nontarget screening of environmental samples using design of experiments
Q113439169PyFragMS─A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways
Q35544788Quantification of plant surface metabolites by matrix-assisted laser desorption-ionization mass spectrometry imaging: glucosinolates on Arabidopsis thaliana leaves
Q90899086Recent advances and prospects of computational methods for metabolite identification: a review with emphasis on machine learning approaches
Q34409072Recent developments in liquid chromatography-mass spectrometry and related techniques
Q100735399Retrieving and Utilizing Hypothetical Neutral Losses from Tandem Mass Spectra for Spectral Similarity Analysis and Unknown Metabolite Annotation
Q36179301Searching molecular structure databases with tandem mass spectra using CSI:FingerID.
Q38206953Secondary metabolomics: the impact of mass spectrometry-based approaches on the discovery and characterization of microbial natural products.
Q104690611Seeing the forest for the trees: Retrieving plant secondary biochemical pathways from metabolome networks
Q47927681Similarity of High-Resolution Tandem Mass Spectrometry Spectra of Structurally Related Micropollutants and Transformation Products
Q35258747Simultaneous screening of targeted and non-targeted contaminants using an LC-QTOF-MS system and automated MS/MS library searching
Q62048600Speedy Colorful Subtrees
Q57033302Structural Characterization of Acidic Compounds in Pyrolysis Liquids Using Collision-Induced Dissociation and Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
Q57773954Structural elucidation of low abundant metabolites in complex sample matrices
Q34082681Structural investigation of ribosomally synthesized natural products by hypothetical structure enumeration and evaluation using tandem MS.
Q48046275Substructure-based annotation of high-resolution multistage MS(n) spectral trees
Q102369470Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra
Q50692837Systematic screening for novel lipids by shotgun lipidomics.
Q49079424Systematic structural characterization of metabolites in Arabidopsis via candidate substrate-product pair networks.
Q30616528Testing an alternative search algorithm for compound identification with the 'Wiley Registry of Tandem Mass Spectral Data, MSforID'.
Q35875718Tools for the Microbiome: Nano and Beyond
Q35715135Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics

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