Integration of the peaks

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Peak Integration is pivotal for correct assessment of the binding pose space orienting. Several limitations might occur and hinder the correct value of the integral. These limitations are usually related to T1-NOISE, partial overlap, or residual target-magnetization noise. In most of the cases it is preferable to avoid a quantitative analysis of peaks which present such problems. If however the source of error is predictable, one can follow two general rules after the spectra processing, in order to get the best from the recorded data.

  • Rule 1: if the INPHARMA peak is located on the level of the target noise, it is possible to integrate a window of the same size on the noise, and subtract it from the INPHARMA peak
  • Rule 2: if the INPHARMA peak is partially overlapping with another peak, it might be possible to discard the half of the peak which partially overlaps and integrate twice the remaining half.

Peak normalization

Peak normalization is made on the NOE budding auto-peak, as shown in the next figure.

Inpharma-peaks.png