NRVS Calculated Text File
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Dialog Box: NRVS Calculated Text File [File Menu]

This will write a text file with data for the observed and calculated NRVS spectra in a form that can be read by Kaleidagraph and other X-Y plotting programs.

Each line will have the frequency, the calculated intensity and the observed intensity (if present).

If Bars are selected in the Mode radio box, the calculated part will consist of a vertical (intensity) value of zero at the low-limit frequency; another zero value at the first mode; a point at the maximum for this mode; another zero value, still at the same frequency, and so on. That is, each mode will be represented by three values at the mode frequency; zero, maximum, zero. If Curve is selected, there will be a data point (line in the file) for each frequency Interval.

The units on the Y-axis units (horizontal scale) can be either meV or cm-1 - the Interval will be in the same units. The calculated NRVS data will be redone for each of the points on the Interval, and the observed data will be interpolated.

The Normalization mode will be as selected in the NRVS Parameters dialog (or in the least-squares section of the Control Window). The choice of Normalization in this dialog will then determine whether the output matches the calculated (absolute NRVS fraction or mode composition factor) or the observed.