Computational mass spectrometry for small-molecule fragmentation

scientific article published in 2014

Computational mass spectrometry for small-molecule fragmentation is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1016/J.TRAC.2013.09.008

P50authorSebastian BöckerQ63208429
Franziska HufskyQ64358327
Kerstin ScheubertQ116687755
P2860cites workExtending the breadth of metabolite profiling by gas chromatography coupled to mass spectrometryQ36670703
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SIRIUS: decomposing isotope patterns for metabolite identificationQ43184399
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Small molecules as mathematical partitionsQ47279427
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Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectraQ48074398
Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?Q51838340
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation†Q99233907
Spectral similarity versus structural similarity: mass spectrometryQ114868648
In silico fragmentation for computer assisted identification of metabolite mass spectraQ21284354
Elemental composition determination based on MSnQ27134827
Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral TreesQ27156570
Computational mass spectrometry for small moleculesQ27703094
Optimization and testing of mass spectral library search algorithms for compound identificationQ27807493
Identifying the Unknowns by Aligning Fragmentation TreesQ28530233
Advances in structure elucidation of small molecules using mass spectrometryQ28743720
Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometersQ33333576
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
On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithmQ33400813
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
Computational mass spectrometry for metabolomics: identification of metabolites and small moleculesQ33714757
Computing fragmentation trees from tandem mass spectrometry dataQ33779369
Evaluation of the comparability of spectra generated using a tuning point protocol on twelve electrospray ionisation tandem-in-space mass spectrometersQ33858505
Wavelet- and Fourier-transform-based spectrum similarity approaches to compound identification in gas chromatography/mass spectrometry.Q33925916
Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometryQ33934377
An empirical Bayes model using a competition score for metabolite identification in gas chromatography mass spectrometryQ34045285
Computing fragmentation trees from metabolite multiple mass spectrometry dataQ34060956
A method of finding optimal weight factors for compound identification in gas chromatography-mass spectrometryQ34158617
In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids.Q34271861
Mass spectral reference libraries: an ever-expanding resource for chemical identificationQ34339989
Metabolite identification and molecular fingerprint prediction through machine learning.Q34344462
De novo analysis of electron impact mass spectra using fragmentation treesQ34346807
MetFusion: integration of compound identification strategiesQ34620986
Estimating probabilities of correct identification from results of mass spectral library searchesQ35039953
TOPOLOGICAL MAPPING OF ORGANIC MOLECULES.Q36372308
P304page(s)41-48
P577publication date2014-01-01
P1433published inTrends in Analytical ChemistryQ1024959
P1476titleComputational mass spectrometry for small-molecule fragmentation
P478volume53

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