Eleven polycyclic aromatic hydrocarbons (PAH) with known carcinogenic activity have been analyzed using a partial least squares (PLS) method. The analysis result using reduced C‐13 NMR parameters of protonbearing and non‐protonbearing carbons (chemical shift mean, variance, skewness and kurtosis) against the carcinogenic activity is compared with a similar analysis using 23 theoretical and measured variables. Similar structure‐activity trends were indicated in the two analyses, showing that C‐13 NMR parameters contain useful information.
No takes yet. Share an insight, caveat, or question.
Nordén et al. (1983) studied this question.
Synapse has enriched 4 closely related papers on similar clinical questions. Consider them for comparative context: