MPint = peak integration in multiple spectra

Description of data in this directory

• Three subdirectories (CZ, ES, IT) = data from (Czech Republic, Spain, Italy).
  • CZ datasets = standard two-column files
  • IT datasets = befor testing, install: pip install pyspectra
  • ES datasets = all-in-one file, preprocessing will unpack the spectra
• Each subdiretory = datafiles + scripts for a simple test of MPint package.
• Datafiles = here: IR spectra of UHMWPE; in general: arbitrary spectra.
• Scripts = PY-scripts, which use objects and functions defined in MPint.
• MPint calculation = calculation of specific peaks and indexes (OI, CI, VI).
• Description of peaks and indexes calculated in our case:
  • briefly: OI ~ oxidation, CI ~ crystallinity, VI ~ amount of C=C bonds
  • more in our publications: basics - Fulin 2014; exact definitions - Slouf 2015
  • the 1st publication is free, the 2nd available at request to corresponding author

How to test MPint calculations in this demo?

• Go to each subdir, run PY-scripts (alphabetical order), and see results.
• The results are saved as files in active directory (TXT and PNG files).
• The scripts can be run from a command line or from Spyder (see below).

How to process further datasets?

• Copy all spectra from a measured line scan to a separate directory.
  • The spectra must be numbered consecutively to get the correct results.
  • Note: ES-datasets = spectra in one DPT-file; pre-rocessing unpacks them.
• Copy the 000readme.txt to this dir and modify it accordingly.
  • Our model data => brief-descriptions; real samples => SampleID necessary!
  • SampleID is a unique sample identifier that appears later in the database.
• Copy the 0*.py files to this dir and run them.
  • There is either one file (just run) or two files (pre-process + run).
  • The scripts are laboratory-specific - use the correct script or adjust it!

Technical notes: running scripts from command line or Spyder

• Technical notes:
  • Input : datafiles and python scripts copied in a single directory.
  • Output : output spectra and profiles (TXT and PNG) in the same directory.
• Command line (or CLI, command shell):
  • In your command shell window, go to the directory with data and scripts.
  • Run the Python scripts (one or two scripts, depending on your dataset).
• Spyder (freeware Python IDE):
  • Drag and drop all Python scripts in selected directory to Spyder.
  • Run the Python scripts (one or two scripts, depending on your dataset).