Principal Properties for Synthetic Screening: Ketones and Aldehydes.
- 1 January 1988
- journal article
- research article
- Published by Danish Chemical Society in Acta Chemica Scandinavica
- Vol. 42b (3) , 145-156
- https://doi.org/10.3891/acta.chem.scand.42b-0145
Abstract
Commercially available ketones and aldehydes were characterized by readily accessible property descriptors. Principal components (PC) analysis of the data showed two significant components (principal properties). For the ketones, 88% of the total variance was described by the PC-models, and for the aldehydes, 78%. The cross-validation criterion was used to determine significant components. Principles for the selection of test substrates in synthesis based on three models are briefly discussed.This publication has 3 references indexed in Scilit:
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- Cross-Validatory Estimation of the Number of Components in Factor and Principal Components ModelsTechnometrics, 1978
- Pattern recognition by means of disjoint principal components modelsPattern Recognition, 1976