CCL: Simulating 1H NMR Spectra

 Sent to CCL by: "Volker  Haehnke"
 [haehnke()bioinformatik.uni-frankfurt.de]
 Dear fellow members of the CCL mailinglist,
 at the moment I have a little problem I'm not so sure how to solve, and I hope
 someone on this list can help me: I need to know the the value of an part of the
 integral in the 1H spectra of many compounds (available as SDF files), for
 example the integral between 1 and 2 ppm in the spectrum of chlorpromazine. As I
 can not expect that the spectrum of every compound is available somewhere, I
 think it is safe to assume that I need at first a way to simulate the complete
 spectrum.
 What I tried so far was to use tools like ChemOffice to simulate the spectrum.
 The idea was to save it as some kind of image and then compute (or simply count)
 the integral values I need below the painted line. But that does not work as I
 wished. Because the simulated peaks are so narrow, they consist only out of the
 painted lines, so there is no area I could try to estimate. And none of the
 tools I found so far offers some kind of batch mode, so I would have to process
 every molecule by hand. To try to implement my own spectra simulation seems not
 so promising, besides that so far I couldn't find much on that topic.
 So my question: does anyone know a (preferred simple) solution for my problem -
 to get the integral values in a certain interval of the 1H spectra of compounds
 that are available as SDF files?
 Kind regards
 Volker Haehnke
 haehnke~~bioinformatik.uni-frankfurt.de