(Q56392431)

Andrew D. McEachran

1

0 references

Christoph Ruttkies

5

Christoph Ruttkies

0 references

Antony John Williams

6

Antony J. Williams

0 references

Kamel Mansouri

2

Kamel Mansouri

0 references

author name string

Chris Grulke

Journal of Cheminformatics

3

0 references

publication date

30 August 2018

0 references

published in

0 references

volume

10

0 references

issue

1

0 references

copyright license

Creative Commons Attribution 4.0 International

start time

30 August 2018

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

exact match

https://scigraph.springernature.com/pub.10.1186/s13321-018-0299-2

0 references

cites work

The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

A comparison of three liquid chromatography (LC) retention time prediction models.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Suspect Screening Analysis of Chemicals in Consumer Products.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Suspect screening and non-targeted analysis of drinking water using point-of-use filters

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Critical Assessment of Small Molecule Identification 2016: automated methods

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

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

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

UC2 search: Using unique connectivity of uncharged compounds for metabolite annotation by database searching in mass spectrometry-based metabolomics.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Exposome-Scale Investigations Guided by Global Metabolomics, Pathway Analysis, and Cognitive Computing.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go?

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Open Science for Identifying “Known Unknown” Chemicals

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Novel Polyfluorinated Compounds Identified Using High Resolution Mass Spectrometry Downstream of Manufacturing Facilities near Decatur, Alabama.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

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

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Quantitative Structure-Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples.

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

InChI - the worldwide chemical structure identifier standard

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

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

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

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

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Polyfluorinated compounds: past, present, and future

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

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

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Tautomerism in large databases

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

LC-high resolution MS in environmental analysis: from target screening to the identification of unknowns

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Distributed structure-searchable toxicity (DSSTox) public database network: a proposal

30 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6117229

Tools to discover anionic and nonionic polyfluorinated alkyl surfactants by liquid chromatography electrospray ionisation mass spectrometry

30 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/30167882

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

EPA's non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0299-2

Legacy and Emerging Perfluoroalkyl Substances Are Important Drinking Water Contaminants in the Cape Fear River Watershed of North Carolina

3 January 2022

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0299-2

ChemSpider: An Online Chemical Information Resource

3 January 2022

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-018-0299-2

vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available

3 January 2022

1 reference

5 May 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-018-0299-2

Identifiers

DOI

10.1186/S13321-018-0299-2

0 references

DBLP publication ID

journals/jcheminf/McEachranMGSRW18

1 reference

DBLP Dataset 2021-01-02