Fundamentals of Statistics contains material of various lectures and courses of H. Lohninger on statistics, data analysis and chemometrics......click here for more. 
Home Exercises Boiling Points and Chemical Structure  
See also: MLR, variable selection  
Exercise  Estimation of Boiling Points from Chemical Structure
Chemical structures can be described in many different ways. One particular way is quite useful for setting up quantitative structure property relationships (QSPR). For each chemical structure investigated, a lot of numerical descriptors are calculated. These descriptors may define simple things, like the number of carbon atoms in the structure, or more sophisticated things, such as descriptors derived from graphtheoretical calculations. After calculating these descriptors, you end up with a matrix containing these numbers and a vector with the chemical/physical property of being investigated (e.g. the boiling point). You can then try to find a suitable set of variables and set up a multivariate regression model.
Use the data set BOILPTS and
go to the DataLab
to model the boiling point from the given structural descriptors. Try to
combine different descriptors to find an optimum combination (just a hint:
the model should result in a standard deviation of the residuals of below
8.0, a quality of fit of about 0.97, and a Fstatistic of about 2300).
Try to answer the following questions:


Home Exercises Boiling Points and Chemical Structure 
Last Update: 20121008