MPint :: running in Spyder step-by-step

(0) Introduction

For MPint processing, you need three things:

• [datafiles] = spectra = files with two columns
• [01mpint.py] = master script that runs the whole calculation
• [library] = PY-formated file defining the peaks and indexes we want

(1) Processing spectra with existing library

This is quite frequent case:
We process known spectra, for which the library has already been defined.

1. Go to the directory with datafiles.
   • for testing, you may use datafiles from our demo directory
   • pre-process/convert the datafiles to correct format if necessary
   • sample pre-processing scripts are part of the archive in [demo directory]
2. Copy file 01mpint.py to the directory with datafiles.
   • 01mpint.py = master script that runs the whole MPint calculation
   • 01mpint.py can be copied from previous MPint dir or [demo directory]
   • alternatively, you can copy&edit the following master script template
3. Open 01mpint.py in Spyder and…
   • adjust section [0] as described in the template
   • run the script in Spyder and see the results on screen
   • the outputs are saved also in the current directory

(2) Processing spectra, for which you need new library

This is more general case:
We need to define which peaks to integrate and which indexes to calculate.

1. Prepare the new library.
   • the easiest is to edit a library template
   • the instructions for editing/saving are part of the template
2. Proceed with the rest of MPint calculation like in the case (1) above.