MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures (Q36469246)

14 August 2017

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

1 reference

liquid chromatography–mass spectrometry

14 August 2017

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1 reference

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based on heuristic

inferred from title

author name string

Lochana C Menikarachchi

1

1 reference

14 August 2017

Shannon Cawley

2

1 reference

14 August 2017

Dennis W Hill

3

1 reference

14 August 2017

L Mark Hall

4

1 reference

14 August 2017

Lowell Hall

5

1 reference

14 August 2017

Steven Lai

6

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14 August 2017

Janine Wilder

7

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14 August 2017

David F Grant

8

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14 August 2017

language of work or name

English

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publication date

23 October 2012

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14 August 2017

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14 August 2017

84

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14 August 2017

21

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14 August 2017

9388-9394

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Advances in metabolite identification

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Database searching for structural identification of metabolites in complex biofluids for mass spectrometry-based metabonomics

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Targeted metabolomics for biomarker discovery.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

In silico fragmentation for computer assisted identification of metabolite mass spectra

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Prediction of HPLC retention index using artificial neural networks and IGroup E-state indices

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Automated procedure for candidate compound selection in GC-MS metabolomics based on prediction of Kovats retention index.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Ion mobility-mass spectrometry

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Atmospheric-pressure ionization studies and field dependence of ion mobilities of isomeric hydrocarbons using a miniature differential mobility spectrometer.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

HMDB: the Human Metabolome Database

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Gas-phase chiral separations by ion mobility spectrometry

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

30 September 2017

has goal

uses method in cited work

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

30 September 2017

CiteULike CiTO annotations

LC-MS analysis in the aquatic environment and in water treatment technology--a critical review. Part II: Applications for emerging contaminants and related pollutants, microorganisms and humic acids

2022

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

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

30 September 2017

has goal

uses method in cited work

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

30 September 2017

CiteULike CiTO annotations

KEGG: kyoto encyclopedia of genes and genomes

2022

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Correlation of Ecom50 values between mass spectrometers: effect of collision cell radiofrequency voltage on calculated survival yield.

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Development of Ecom₅₀ and retention index models for nontargeted metabolomics: identification of 1,3-dicyclohexylurea in human serum by HPLC/mass spectrometry

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Sites of metabolic substitution: investigating metabolite structures utilising ion mobility and molecular modelling

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Structural characterization of drug-like compounds by ion mobility mass spectrometry: comparison of theoretical and experimentally derived nitrogen collision cross sections

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

CE50: quantifying collision induced dissociation energy for small molecule characterization and identification.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Isomer separation and gas-phase configurations of organoruthenium anticancer complexes: ion mobility mass spectrometry and modeling

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Monitoring copopulated conformational states during protein folding events using electrospray ionization-ion mobility spectrometry-mass spectrometry

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

Separation and quantitation of the stereoisomers of ephedra alkaloids in natural health products using flow injection-electrospray ionization-high field asymmetric waveform ion mobility spectrometry-mass spectrometry

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

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

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3523192

An assessment of computational methods for obtaining structural information of moderately flexible biomolecules from ion mobility spectrometry

4 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23039714

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

GLUMIP 2.0: SAS/IML Software for Planning Internal Pilots

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23039714

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

MOLecular structure GENeration with MOLGEN, new features and future developments

1 reference

5 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/AC302048X

Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival Forests

1 reference

5 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/AC302048X

Building Predictive Models inRUsing thecaretPackage

1 reference

5 April 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/AC302048X

Identifiers

DOI

10.1021/AC302048X

1 reference

14 August 2017

1 reference

14 August 2017

PubMed publication ID

23039714

1 reference