UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV–Vis Spectra

Ultraviolet–visible (UV–Vis) absorption spectra are routinely collected as part of high-performance liquid chromatography (HPLC) analysis systems and can be used to identify chemical reaction products by comparison to the reference spectra. Here, we present UV-adVISor as a new computational tool for...

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Veröffentlicht in:	Analytical chemistry (Washington) 2021-12, Vol.93 (48), p.16076-16085
Hauptverfasser:	Urbina, Fabio, Batra, Kushal, Luebke, Kevin J, White, Jason D, Matsiev, Daniel, Olson, Lori L, Malerich, Jeremiah P, Hupcey, Maggie A. Z, Madrid, Peter B, Ekins, Sean
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Advisors Chemical reactions Chemistry Chromatography, High Pressure Liquid Computer applications Datasets Diameters High performance liquid chromatography Light Liquid chromatography Long short-term memory Model testing Molecular structure Neural networks Neural Networks, Computer Prediction models Reaction products Recurrent neural networks Software Ultraviolet radiation Ultraviolet spectra Wavelengths
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