For some reasons there is no real optimization in your case. Perhaps you should change the preferences of the fitting (lowing the sum of the deviations).
The problem is that the IR spectra consists huge number of peaks. Although I believe that the deconvolution techniques is the best solution for finding peak position in IR, you can fit the spectrum conventionally using even Origin. My suggestion is either to increase the number of peaks (looking carefully for all shoulders existing in the originals spectrum or using derivative spectroscopy) or to separate the spectrum into several ranges (for instance 1800-1550, etc.) and to fit each of them separately.