Accurate prediction of <sup>11</sup>B NMR chemical shift of BODIPYs <i>via</i> machine learning
Alexander A. Ksenofontov, Yaroslav I. Isaev, Michail M. Lukanov, Dmitriy M. Makarov, Varvara A. Eventova, Ilya A. Khodov, Mechail B. Berezin
Abstract
We present the results of developing a new model based on machine learning methods for predicting the 11 B NMR chemical shift of boron-containing dyes.
Topics & Concepts
Chemical shiftTest setChemistryMean squared errorCarbon-13 NMRProton NMRTraining setArtificial intelligenceMachine learningComputer sciencePhysical chemistryMathematicsStatisticsOrganic chemistryLuminescence and Fluorescent MaterialsMetabolomics and Mass Spectrometry StudiesSpectroscopy Techniques in Biomedical and Chemical Research