How to format your data?

In order to be used in my programs, you need to shape your data for it. As we use here OPUS software (edited by Bruker), specific details will be given for this program.

  • Deconvolution of single spectrum (using TiPeaks) : the input file has to be a matlab data file (*.mat) containing a double column matrix named “signal” where the first column is the wave numbers positions and the second columns are the related intensities.
    If you use OPUS software, do all the corrections needed (atmospheric corrections, baseline corrections) then save the file as matlab4 file. Then you can use the program ExtractSpectra (present in the folder of the program) that will help you to convert this datafile to the needed input file for Tipeaks.
  • Deconvolution of profiles and maps (using autodeconvolution) : Do the same way than for single spectrum.  The program takes as input a matrix singnal containing wavenumbers on the first column and intensities of each spectrum in the other n columns. ExtractSpectra can also help you to format these data.
  • FPA maps : in order to plot maps, you need the integrated data. Important input value are also from the size of the map (number of rows, number of columns) and the binning in the case of the FPA detector. I recommend to secure those data in the name of the file, as they would be asked by the program. First step is to do all corrections needed (astmospheric corrections, baseline correction)  and the integration (idealy overtone and water areas).
    Then click right on the file in the OPUS menu and display report. Click on TRC and copy the integration data on an Excel worksheet. Put the name of the column (Point, Full Range, Overtone, IntegrationArea1, IntegrationArea2). If you do not have 2 integration area, just copy paste the same column.
    Open Matlab and the excel sheet throught the import tool. Import vectors containing the data and then click right and save as a matlab data file (*.mat).
    File is ready to be plotted!