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Prominent among these is the series on Quantitative Finance Applications in R by Daniel Harrison on the Revolutions Blog. Several of the Finance related packages have very informative vignettes or associated websites. However, molecules of greater complexity continue to be isolated and/or prepared, and their associated analytical data are increasingly convoluted. They are celebrating their 32nd wedding anniversary together.

Aires-de-Sousa, M. Hemmer, J. Gasteiger, " Prediction of 1H NMR Chemical Shifts Using Neural Networks ", Analytical Chemistry , 2002, 74 (1), 80-90 most of the proton descriptors are explained. This approach decreases the amount of active effort required to compute NMR chemical shifts of a structure that populates an ensemble of conformers. How to predict 1H proton NMR chemical shifts? The four proposed structures 2a-d were subjected to the computational method, and the 13C chemical shift RMSD for 2d is only 2.3ppm, significantly smaller than for the other 3 structures.

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