Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data (Q31036754)

28 June 2017

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data (English)

1 reference

28 June 2017

0 references

2

Sebastian Böcker

1 reference

28 June 2017

1

Franziska Hufsky

1 reference

28 June 2017

13 January 2016

1 reference

Mass Spectrometry Reviews

28 June 2017

1 reference

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

28 June 2017

36

0 references

issue

5

0 references

page(s)

624-633

0 references

cites work

1 reference

Ribosomally synthesized and post-translationally modified peptide natural products: overview and recommendations for a universal nomenclature

21 January 2018

1 reference

A community computational challenge to predict the activity of pairs of compounds

21 January 2018

1 reference

Towards de novo identification of metabolites by analyzing tandem mass spectra

21 January 2018

1 reference

SIRIUS: decomposing isotope patterns for metabolite identification

21 January 2018

1 reference

XTMS: pathway design in an eXTended metabolic space

21 January 2018

1 reference

A community effort to assess and improve drug sensitivity prediction algorithms.

21 January 2018

1 reference

Illuminating the dark matter in metabolomics

21 January 2018

1 reference

Molecular Formula Identification Using Isotope Pattern Analysis and Calculation of Fragmentation Trees

21 January 2018

1 reference

Searching molecular structure databases with tandem mass spectra using CSI:FingerID.

21 January 2018

1 reference

Molecular networking and pattern-based genome mining improves discovery of biosynthetic gene clusters and their products from Salinispora species

21 January 2018

1 reference

MetFusion: integration of compound identification strategies

21 January 2018

1 reference

FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data

21 January 2018

1 reference

Metabolite identification and molecular fingerprint prediction through machine learning.

21 January 2018

1 reference

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

21 January 2018

1 reference

De novo analysis of electron impact mass spectra using fragmentation trees

21 January 2018

1 reference

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

21 January 2018

1 reference

Bioinformatics: the next frontier of metabolomics

21 January 2018

1 reference

From genomics to chemical genomics: new developments in KEGG

21 January 2018

1 reference

In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids.

21 January 2018

1 reference

PubChem Substance and Compound databases

21 January 2018

1 reference

LipidBlast in silico tandem mass spectrometry database for lipid identification

21 January 2018

1 reference

Docking, scoring, and affinity prediction in CAPRI.

21 January 2018

1 reference

MyCompoundID: using an evidence-based metabolome library for metabolite identification

21 January 2018

1 reference

In silico tools for sharing data and knowledge on toxicity and metabolism: derek for windows, meteor, and vitic

21 January 2018

1 reference

MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures

21 January 2018

1 reference

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

21 January 2018

1 reference

Systematic structural characterization of metabolites in Arabidopsis via candidate substrate-product pair networks.

21 January 2018

1 reference

Critical assessment of methods of protein structure prediction (CASP)--round x

21 January 2018

1 reference

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

21 January 2018

1 reference

Winners of CASMI2013: Automated Tools and Challenge Data

21 January 2018

1 reference

Innovation: Metabolomics: the apogee of the omics trilogy

21 January 2018

1 reference

Automated pipeline for de novo metabolite identification using mass-spectrometry-based metabolomics

21 January 2018

1 reference

Computing fragmentation trees from tandem mass spectrometry data

21 January 2018

1 reference

Finding maximum colorful subtrees in practice

21 January 2018

1 reference

Substructure-based annotation of high-resolution multistage MS(n) spectral trees.

21 January 2018

1 reference

Automatic chemical structure annotation of an LC-MS(n) based metabolic profile from green tea.

21 January 2018

1 reference

Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa

21 January 2018

1 reference

In silico prediction and automatic LC-MS(n) annotation of green tea metabolites in urine

21 January 2018

1 reference

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

21 January 2018

1 reference

CASMI: And the Winner is . .

21 January 2018

1 reference

The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions

21 January 2018

1 reference

Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties

21 January 2018

1 reference

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

21 January 2018

1 reference

Metabolite identification through multiple kernel learning on fragmentation trees

21 January 2018

1 reference

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

21 January 2018

1 reference

Proposed minimum reporting standards for chemical analysis

21 January 2018

1 reference

Small molecules as mathematical partitions

21 January 2018

1 reference

Structural annotation and elucidation of conjugated phenolic compounds in black, green, and white tea extracts.

21 January 2018

1 reference

Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake.

21 January 2018

1 reference

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

21 January 2018

1 reference

MIDAS: a database-searching algorithm for metabolite identification in metabolomics.

21 January 2018

1 reference

Mass spectral molecular networking of living microbial colonies

21 January 2018

1 reference

HMDB 3.0--The Human Metabolome Database in 2013

21 January 2018

1 reference

Structural investigation of ribosomally synthesized natural products by hypothetical structure enumeration and evaluation using tandem MS.

21 January 2018

1 reference

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

21 January 2018

1 reference

Computational mass spectrometry for small molecules

21 January 2018

2 references

5 May 2024

https://opencitations.net/index/api/v1/citations/10.1186/1758-2946-5-12

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

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

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

Computational mass spectrometry for small-molecule fragmentation

2 references

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

5 May 2024

https://opencitations.net/index/api/v1/citations/10.1016/J.TRAC.2013.09.008

Molecules in Silico: The Generation of Structural Formulae and Its Applications

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

Gaussian graphical modeling reconstructs pathway reactions from high-throughput metabolomics data

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

In silico fragmentation for computer assisted identification of metabolite mass spectra

2 references

5 May 2024

https://opencitations.net/index/api/v1/references/10.1002/MAS.21489

5 May 2024

https://opencitations.net/index/api/v1/citations/10.1186/1471-2105-11-148

Identifiers

DOI

10.1002/MAS.21489

1 reference

28 June 2017

0 references

1 reference

PubMed ID

26763615