Mass spectral differentiation of positional isomers using multivariate statistics

Bonetti, Jennifer

doi:10.1016/j.forc.2018.06.001

Cited by 51 publications

(30 citation statements)

References 16 publications

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“…Compounds containing a substituted aromatic ring, ubiquitous in therapeutic drugs and their drug metabolites, form a particular challenge to MS, as the positional isomers (ortho, meta, para) that result from a different substitution pattern often have very similar retention times and MS/MS fragmentation spectra. Moreover, chromatographic retention times and MS/MS spectra are merely used as empirical parameters, [4][5][6][7] which are difficult to predict in silico and thus require libraries derived from physical standards. Synthesis of reference standards is a very time-consuming step in analytical workflows, and may not be possible at all for some compounds.…”

Section: Introductionmentioning

confidence: 99%

Mass spectrometry-based identification of ortho-, meta- and para-isomers using infrared ion spectroscopy

Outersterp

Martens

Berden

et al. 2020

Analyst

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Section: Introductionmentioning

confidence: 99%

Mass spectrometry-based identification of ortho-, meta- and para-isomers using infrared ion spectroscopy

Outersterp

Martens

Berden

et al. 2020

Analyst

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“…The present implementation is not capable of distinguishing positional isomers when proposing structures. Incorporating recent advancements in isomer identification [37] would strengthen the capabilities of our methods and the incorporation of these ideas into the Fentanyl Classifier is on-going work. A query spectrum is searched against the reference set.…”

Section: Does the Library Spectrum Of Fentanyl Have A Match Factor Grmentioning

confidence: 99%

Mass spectral similarity mapping applied to fentanyl analogs

et al. 2020

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This manuscript outlines a straightforward procedure for generating a map of similarity between spectra of a set. When applied to a reference set of spectra for Type I fentanyl analogs (molecules differing from fentanyl by a single modification), the map illuminates clustering that is applicable to automated structure assignment of unidentified molecules. An open-source software implementation that generates mass spectral similarity mappings of unknowns against a library of Type I fentanyl analog spectra is available at http://github.com/asm3nist/FentanylClassifier.

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Section: Figure 3: "Fentanyl Type" Decision-making Heuristic For Determining the Likely Classification Of An Unidentified Compound From Imentioning

confidence: 99%

Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

Moorthy

Kearsley²,

Mallard³

et al. 2020

Preprint

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<b>: </b>This manuscript outlines a straight-forward procedure for generating a <i>map</i> of similarity between spectra of a set. When applied to a reference set of spectra for Type I fentanyl analogs (molecules differing from fentanyl by a single modification), the map illuminates clustering that is applicable to automated structure assignment of unidentified molecules. An open-source software implementation that generates mass spectral similarity mappings of unknowns against a library of Type I fentanyl analog spectra is available at <a href="http://github.com/asm3-nist/FentanylClassifier">http://github.com/asm3-nist/FentanylClassifier</a>.

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Mass spectral differentiation of positional isomers using multivariate statistics

Cited by 51 publications

References 16 publications

Mass spectrometry-based identification of ortho-, meta- and para-isomers using infrared ion spectroscopy

Mass spectrometry-based identification of ortho-, meta- and para-isomers using infrared ion spectroscopy

Mass spectral similarity mapping applied to fentanyl analogs

Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

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