(Q36179301)

12 August 2017

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

1 reference

12 August 2017

0 references

Kai Dührkop

1

0 references

Sebastian Böcker

series ordinal

5

object named as

Sebastian Böcker

1 reference

12 August 2017

4

Juho Rousu

1 reference

12 August 2017

2

Huibin Shen

1 reference

12 August 2017

3

Marvin Meusel

1 reference

PMCID

4611636

12 August 2017

language of work or name

English

0 references

publication date

21 September 2015

1 reference

Proceedings of the National Academy of Sciences of the United States of America

12 August 2017

1 reference

12 August 2017

112

1 reference

12 August 2017

12580-12585

1 reference

12 August 2017

41

1 reference

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

12 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Metabolomic data streaming for biology-dependent data acquisition

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Efficient ring perception for the Chemistry Development Kit

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Automated label-free quantification of metabolites from liquid chromatography-mass spectrometry data

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Proposed minimum reporting standards for chemical analysis

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

LipidBlast in silico tandem mass spectrometry database for lipid identification

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

MetFusion: integration of compound identification strategies

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Computational mass spectrometry for small molecules

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Next-generation proteomics: towards an integrative view of proteome dynamics.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

HMDB 3.0--The Human Metabolome Database in 2013

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Metabolite identification and molecular fingerprint prediction through machine learning.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Mass spectral molecular networking of living microbial colonies

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Innovation: Metabolomics: the apogee of the omics trilogy

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Identifying the Unknowns by Aligning Fragmentation Trees

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Open Babel: An open chemical toolbox

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Computing fragmentation trees from tandem mass spectrometry data

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

In silico fragmentation for computer assisted identification of metabolite mass spectra

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Automated de novo protein sequencing of monoclonal antibodies

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Chemical substructures that enrich for biological activity

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

2 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Fast alignment of fragmentation trees

2 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

2 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Finding maximum colorful subtrees in practice

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Database resources of the National Center for Biotechnology Information

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Towards de novo identification of metabolites by analyzing tandem mass spectra

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

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

23 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4611636

Fragmentation Trees Reloaded

21 October 2018

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

Mass appeal: metabolite identification in mass spectrometry-focused untargeted metabolomics

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

A note on Platt’s probabilistic outputs for support vector machines

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

KNApSAcK: A Comprehensive Species-Metabolite Relationship Database

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

Metabolite identification through multiple kernel learning on fragmentation trees

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

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

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

1 reference

4 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1073/PNAS.1509788112

Identifiers

DOI

10.1073/PNAS.1509788112

1 reference

12 August 2017

0 references

1 reference

12 August 2017

1 reference

PMCID

4611636