title: Performance validation of neural network based (13)c NMR prediction using a publicly available data source.
abstract: The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. The validation was performed using a version of the database containing ca. 214,000 chemical shifts as well as for two subsets of the database to compare performance when overlap with the training set is taken into account. The first subset contained ca. 93,000 chemical shifts that were absent from the ACD\CNMR DB, the "excluded shift set" used for training of the neural network and the ACD\CNMR prediction algorithm, while the second contained ca. 121,000 shifts that were present in the ACD\CNMR DB training set, the "included shift set". This work has shown that the mean error between experimental and predicted shifts for the entire database is 1.59 ppm, while the mean deviation for the subset with included shifts is 1.47 and 1.74 ppm for excluded shifts. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien's CNMR Neural Network Predictor using the entire NMRShiftDB for program validation.
authors.affiliation: Advanced Chemistry Development, Moscow Department, 6 Akademik Bakulev Street, Moscow 117513, Russian Federation.
authors.forename: K A
authors.initials: KA
authors.lastname: Blinov
authors.forename: Y D
authors.initials: YD
authors.lastname: Smurnyy
authors.forename: M E
authors.initials: ME
authors.lastname: Elyashberg
authors.forename: T S
authors.initials: TS
authors.lastname: Churanova
authors.forename: M
authors.initials: M
authors.lastname: Kvasha
authors.forename: C
authors.initials: C
authors.lastname: Steinbeck
authors.forename: B A
authors.initials: BA
authors.lastname: Lefebvre
authors.forename: A J
authors.initials: AJ
authors.lastname: Williams
mesh_terms: D002247:Carbon Isotopes; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D016571:Neural Networks, Computer
chemical_list: D002247:Carbon Isotopes