Metadata-Version: 2.1
Name: mpint
Version: 1.0.4
Summary: Automatic peak integration in XY-data.
Home-page: https://github.com/mirekslouf/mpint/
Author: Mirek Slouf
Author-email: mirek.slouf@gmail.com
License: MIT
Project-URL: Documentation, https://mirekslouf.github.io/mpint/
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENCE

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](http://pypi.org/project/mpint)
* Consequently, it is installed with a single command: `pip install mpint`
* It should work with any [Python >=3.6 distribution] that includes
  [SciPy](https://www.scipy.org/) modules.

Documentation, help, examples, demo...
--------------------------------------

* **Simple introductory demo:**
	* Just download [sample data](./docs/demo), run the scripts and see the results.
* **Running MPint in Spyder:**
	* [Printscreen](./docs/run_in_spyder/spyder_prinscreen.png)
	  illustrating a typical MPint session in Spyder
	* [Spyder](https://www.spyder-ide.org/)
	  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
		  &rArr; [step-by-step instructions](./docs/run_in_spyder/spyder.md) 
* **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](./docs/pdoc.html/index.html)
	  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
