David F Grant
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Explore the profile of David F Grant including associated specialties, affiliations and a list of published articles.
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44
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1073
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Recent Articles
1.
Karunaratne E, Hill D, Duhrkop K, Bocker S, Grant D
Anal Chem
. 2023 Aug;
95(32):11901-11907.
PMID: 37540774
The inability to identify the structures of most metabolites detected in environmental or biological samples limits the utility of nontargeted metabolomics. The most widely used analytical approaches combine mass spectrometry...
2.
Karunaratne E, Hill D, Pracht P, Gascon J, Grimme S, Grant D
Anal Chem
. 2021 Jul;
93(30):10688-10696.
PMID: 34288660
The high-throughput identification of unknown metabolites in biological samples remains challenging. Most current non-targeted metabolomics studies rely on mass spectrometry, followed by computational methods that rank thousands of candidate structures...
3.
Pracht P, Grant D, Grimme S
J Chem Theory Comput
. 2020 Oct;
16(11):7044-7060.
PMID: 33054183
Vibrational spectroscopy is a valuable and widely used analytical tool for the characterization of chemical substances. We investigate the performance of semiempirical quantum mechanical GFN tight-binding and force-field methods for...
4.
Samaraweera M, Hill D, Grant D
Methods Mol Biol
. 2019 Nov;
2084:283-295.
PMID: 31729668
Structure elucidation of metabolites (<1000 Da) in biofluids is extremely challenging due to the diversity and complexity of chemical structure space. Generally, due to lack of reference tandem mass data...
5.
Samaraweera M, Hall L, Hill D, Grant D
Anal Chem
. 2018 Oct;
90(21):12752-12760.
PMID: 30350614
Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) is a major analytical technique used for nontargeted identification of metabolites in biological fluids. Typically, in LC-ESI-MS/MS based database assisted...
6.
Hall L, Hill D, Bugden K, Cawley S, Hall L, Chen M, et al.
J Chem Inf Model
. 2018 Mar;
58(3):591-604.
PMID: 29489351
The MolFind application has been developed as a nontargeted metabolomics chemometric tool to facilitate structure identification when HPLC biofluids analysis reveals a feature of interest. Here synthetic compounds are selected...
7.
Johnson C, Athersuch T, Collman G, Dhungana S, Grant D, Jones D, et al.
Hum Genomics
. 2017 Dec;
11(1):32.
PMID: 29221465
The exposome is defined as "the totality of environmental exposures encountered from birth to death" and was developed to address the need for comprehensive environmental exposure assessment to better understand...
8.
Menikarachchi L, Dubey R, Hill D, Brush D, Grant D
Metabolites
. 2016 Jun;
6(2).
PMID: 27258318
Metabolite structure identification remains a significant challenge in nontargeted metabolomics research. One commonly used strategy relies on searching biochemical databases using exact mass. However, this approach fails when the database...
9.
Hall L, Hill D, Hall L, Kormos T, Grant D
Adv Chromatogr
. 2015 Oct;
51:241-79.
PMID: 26462375
No abstract available.
10.
Hall L, Hill D, Menikarachchi L, Chen M, Hall L, Grant D
Bioanalysis
. 2015 May;
7(8):939-55.
PMID: 25966007
Background: Artificial Neural Networks (ANN) are extensively used to model 'omics' data. Different modeling methodologies and combinations of adjustable parameters influence model performance and complicate model optimization. Methodology: We evaluated...