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Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients - MaRDI portal

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Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients (Q6697055)

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Dataset published at Zenodo repository.
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Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients
Dataset published at Zenodo repository.

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    instance of
    data set
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    description
    This repository contains all the data and code associated with the manuscript "Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients" Mass spec and absorption chromatogram data are in reaction_set_1.zip, reaction_set_2.zip, and simulated_reaction_set.zip. The chemprop model trained on the Deep4Chem dataset is in Deep4Chem_chemprop.zip.
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    publication date
    20 March 2024
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    author
    Matthew McDonald
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    Brent Koscher
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    Richard Canty
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    Klavs F. Jensen
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    Identifiers

    Zenodo ID
    10845991
    0 references
     
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