Computing fragmentation trees from metabolite multiple mass spectrometry data

scientific article

Computing fragmentation trees from metabolite multiple mass spectrometry data is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcb/ScheubertHRB11
P356DOI10.1089/CMB.2011.0168
P698PubMed publication ID22035289

P50authorSebastian BöckerQ63208429
Franziska HufskyQ64358327
Florian RascheQ102753432
Kerstin ScheubertQ116687755
P2860cites workFiD: 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 the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithmQ33400813
On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study.Q33402532
Computing fragmentation trees from tandem mass spectrometry dataQ33779369
Multi-spectra peptide sequencing and its applications to multistage mass spectrometryQ42647139
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
Proof verification and the hardness of approximation problemsQ55872309
Metabolite profiling: from diagnostics to systems biologyQ80513306
Optimization, approximation, and complexity classesQ89894956
Fourier meets möbius: fast subset convolutionQ117601039
P433issue11
P304page(s)1383-1397
P577publication date2011-10-28
P1433published inJournal of Computational BiologyQ6295003
P1476titleComputing fragmentation trees from metabolite multiple mass spectrometry data
P478volume18

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cites work (P2860)
Q114863683A map of mass spectrometry-based in silico fragmentation prediction and compound identification in metabolomics
Q28393063A new ion mobility-linear ion trap instrument for complex mixture analysis
Q48039445Automatic chemical structure annotation of an LC-MS(n) based metabolic profile from green tea.
Q90920292ChemFrag: Chemically meaningful annotation of fragment ion mass spectra
Q35193726Computational analyses of spectral trees from electrospray multi-stage mass spectrometry to aid metabolite identification
Q27703094Computational mass spectrometry for small molecules
Q114872548Computational mass spectrometry for small-molecule fragmentation
Q42174883Fast alignment of fragmentation trees
Q45253594Finding maximum colorful subtrees in practice
Q43246669Fragmentation trees for the structural characterisation of metabolites
Q27902332Fragmentation trees reloaded
Q38167286High resolution mass spectrometry based techniques at the crossroads of metabolic pathways
Q28530233Identifying the Unknowns by Aligning Fragmentation Trees
Q27156570Metabolite Identification Using Automated Comparison of High-Resolution Multistage Mass Spectral Trees
Q35154173New kids on the block: novel informatics methods for natural product discovery
Q48046275Substructure-based annotation of high-resolution multistage MS(n) spectral trees
Q35715135Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics

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