(Q33934377)

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Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry

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scholarly article

1 reference

Europe PubMed Central

30 July 2017

Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry (English)

1 reference

Europe PubMed Central

30 July 2017

3

1 reference

Europe PubMed Central

30 July 2017

5

object named as

Oliver Fiehn

1 reference

Europe PubMed Central

30 July 2017

Carsten Denkert

object named as

Carsten Denkert

4

0 references

author name string

Sangeeta Kumari

1

1 reference

Europe PubMed Central

30 July 2017

Doug Stevens

2

1 reference

Europe PubMed Central

30 July 2017

language of work or name

0 references

publication date

28 June 2011

1 reference

Europe PubMed Central

30 July 2017

Analytical Chemistry

1 reference

Europe PubMed Central

30 July 2017

83

1 reference

Europe PubMed Central

30 July 2017

5895-5902

1 reference

Europe PubMed Central

30 July 2017

15

1 reference

Europe PubMed Central

30 July 2017

Optimization and testing of mass spectral library search algorithms for compound identification

1 reference

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Advances in structure elucidation of small molecules using mass spectrometry

1 reference

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QSRR Models for Kováts' Retention Indices of a Variety of Volatile Organic Compounds on Polar and Apolar GC Stationary Phases Using Molecular Connectivity Indexes

1 reference

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Computational mass spectrometry for metabolomics: identification of metabolites and small molecules

1 reference

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CE-MS for metabolic profiling of volume-limited urine samples: application to accelerated aging TTD mice.

1 reference

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

1 reference

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Dealing with the unknown: metabolomics and metabolite atlases

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Determination of elemental compositions by gas chromatography/time-of-flight mass spectrometry using chemical and electron ionization.

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1 reference

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FiehnLib: Mass Spectral and Retention Index Libraries for Metabolomics Based on Quadrupole and Time-of-Flight Gas Chromatography/Mass Spectrometry

1 reference

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1 reference

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Quality control for plant metabolomics: reporting MSI-compliant studies

1 reference

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Quantitative structure-retention relationship for the Kovats retention indices of a large set of terpenes: a combined data splitting-feature selection strategy

1 reference

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Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

1 reference

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Making "real" molecules in virtual space

1 reference

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METLIN: a metabolite mass spectral database

1 reference

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1 reference

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Prediction of gas chromatographic retention indices of a diverse set of toxicologically relevant compounds.

1 reference

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Toxicological screening with formula-based metabolite identification by liquid chromatography/time-of-flight mass spectrometry

1 reference

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Automated strategies to identify compounds on the basis of GC/EI-MS and calculated properties

1 reference

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1 reference

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29 October 2018

Prediction of retention indices. VI: Isothermal and temperature-programmed retention indices, methylene value, functionality constant, electronic and steric effects.

1 reference

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LC-NMR identification of a novel taurine-related metabolite observed in (1)H NMR-based metabonomics of genetically hypertensive rats

1 reference

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Matching structures to mass spectra using fragmentation patterns: are the results as good as they look?

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

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1 reference

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Identification of Uncommon Plant Metabolites Based on Calculation of Elemental Compositions Using Gas Chromatography and Quadrupole Mass Spectrometry

1 reference

https://pubmed.ncbi.nlm.nih.gov/21678983

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based on heuristic

inferred from PubMed ID database lookup

Prediction of retention indexes. III. Silylated derivatives of polar compounds

1 reference

https://pubmed.ncbi.nlm.nih.gov/21678983

12 December 2020

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Generic sample preparation and dual polarity liquid chromatography-time-of-flight mass spectrometry for high-throughput screening in doping analysis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21678983

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based on heuristic

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Estimation of Kováts retention indices using group contributions

1 reference

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Gas chromatography of sugar phosphates and sugar nucleotides

1 reference

https://pubmed.ncbi.nlm.nih.gov/21678983

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/AC2006137

1 reference

Europe PubMed Central

30 July 2017

1 reference

Europe PubMed Central

30 July 2017

1 reference

Europe PubMed Central

30 July 2017

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