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Chanan Sluszny (Chanan)
Posted on Monday, May 30, 2005 - 3:18 am:   

We are looking for software that can provide spectral simulation in the NIR, for pure compounds. At this point we are not too worried about accuracy. So, +- 20 nm would be sufficient here. Does anyone know of commercial software (similar to Spartan or Gaussian that deals with IR) that enables prediction of a NIR spectrum on the basis of the chemical structure of a target molecule.

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