(Q42975018)

12 November 2017

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy (English)

1 reference

12 November 2017

0 references

0 references

12

1 reference

12 November 2017

Sajjan S Mehta

5

0 references

Tobias Kind

Tobias Kind

2

0 references

Ivana Blaženović

Ivana Blaženović

1

0 references

Dieter Jahn

Dieter Jahn

11

0 references

Hiroshi Tsugawa

6

Hiroshi Tsugawa

1 reference

12 November 2017

Hrvoje Torbašinović

3

1 reference

12 November 2017

Slobodan Obrenović

4

1 reference

12 November 2017

Tobias Wermuth

7

1 reference

12 November 2017

Nicolas Schauer

8

1 reference

12 November 2017

Martina Jahn

9

1 reference

12 November 2017

Rebekka Biedendieck

10

1 reference

12 November 2017

25 May 2017

1 reference

Journal of Cheminformatics

12 November 2017

1 reference

12 November 2017

9

1 reference

12 November 2017

32

1 reference

12 November 2017

1

1 reference

https://scigraph.springernature.com/pub.10.1186/s13321-017-0219-x

12 November 2017

0 references

cites work

Identification of small molecules using accurate mass MS/MS search

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Searching molecular structure databases using tandem MS data: are we there yet?

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Fast metabolite identification with Input Output Kernel Regression

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication.

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Solving CASMI 2013 with MetFrag, MetFusion and MOLGEN-MS/MS.

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

CASMI 2013: Identification of Small Molecules by Tandem Mass Spectrometry Combined with Database and Literature Mining

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products.

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Applying Tandem Mass Spectral Libraries for Solving the Critical Assessment of Small Molecule Identification (CASMI) LC/MS Challenge 2012.

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Identification of "known unknowns" utilizing accurate mass data and ChemSpider

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

26 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Towards first principles calculation of electron impact mass spectra of molecules

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

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

16 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5445034

Critical Assessment of Small Molecule Identification 2016: automated methods

16 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29086039

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Using MS-FINDER for identifying 19 natural products in the CASMI 2016 contest

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0219-X

Risk management of emerging compounds and pathogens in the water cycle (RiSKWa)

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0219-X

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

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0219-X

Improved metabolite identification with MIDAS and MAGMa through MS/MS spectral dataset-driven parameter optimization

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-017-0219-X

10.1186/S13321-017-0219-X

5 February 2023

Identifiers

DOI

1 reference

journals/jcheminf/BlazenovicKTOMT17

12 November 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/s13321-017-0219-x

1 reference

12 November 2017

1 reference