mpint 1.0.4

Automatic peak integration in XY-data.

MPint :: integration of peaks in multiple spectra

• The MPint package reads series of spectra...
  • saves each spectrum as PNG image
  • integrates peaks defined by the user
  • and calculates indexes defined by the user.
• Explanation of key terms:
  • Series of spectra = set of XY-files (ascii files with two columns: X,Y)
  • User-defined peaks = peaks are defined by minimum and maximum X-values
  • User-defined indexes = indexes are defined as ratios between peak areas
  • Example: IR oxidation index = (area of C=O peak) / (standard peak area)
• Simple user definition of peaks and indexes:
  • Both peaks and indexes are defined in a very simple PY-library.
  • Editing/adjusting libraries is quite easy - see the documentation.
  • Once the library is defined, all calculations are fully automatic.

Installation

• MPint is a standard Python package, deposited at PyPI
• Consequently, it is installed with a single command: pip install mpint
• It should work with any [Python >=3.6 distribution] that includes SciPy modules.

Documentation, help, examples, demo...

• Simple introductory demo:
  • Just download sample data, run the scripts and see the results.
• Running MPint in Spyder:
  • Printscreen illustrating a typical MPint session in Spyder
  • Spyder is a freeware Python IDE, usable as a simple UI, because...
    • it is easy to install: pip install spyder
    • it is well-established, standard, and user-friendly
    • you can see the program run, text and graphical outputs together
  • In general, the MPint session consists of four steps:
    • Go to the directory with your datafiles
    • Prepare a library for given set of spectra
    • Prepare a master script for processing the datafiles
    • Run the master script and see results in active directory
    • Basically you just edit&run template scripts ⇒ step-by-step instructions
• Running MPint in other environments:
  • Command line: quite Ok (analogous to Spyder).
  • Jupyter notebook: possible, but it brings no apparent benefits.
• Detailed MPint documentation:
  • all functions have docstrings, which enables the following...
  • Spyder: navigate your cursor to a function definition and press Ctrl+I
  • Pdoc: auto-generates HTML help which documents all functions, modules...

Brief history

• Old versions of MPINT: Perl + GNUplot; work fine, but not too user-friendly
• Version 1.0 = re-written in Python, tested on datafiles from CZ, IT, ES