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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: cbd6834f28465f1e61c88d3b52d6572b
tags: 645f666f9bcd5a90fca523b33c5a78b7
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Credit
------

This package is primarily written by `Griffin Chure <https://gchure.github.io>`_
with contributions from `Jonas Cremer <https://cremerlab.github.io>`_ who
are both at Stanford University. Griffin Chure is supported by a National Science
Foundation Postdoctoral Research Fellowship under the award number 2010807.

Citing `hplc-py`
================
If you end up using `hplc-py` in your research, great! Please consider citing
the project. The package is being actively developed and improved, so please
ensure that you cite the version number you are using.

.. code-block:: bibtex
@misc{#10.5281/zenodo.8197910,
doi = {10.5281/zenodo.8197910}
url = {https://doi.org/10.5281/zenodo.8197910},
author = {Chure, Griffin and Cremer, Jonas},
keywords = {Github},
title = {cremerlab/hplc-py: Version 0.2.00},
publisher = {Zenodo},
year = {2023}
}
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.. image:: _static/page_logo.svg
:align: center

.. image:: https://img.shields.io/badge/License-GPLv3-blue.svg
:target: https://www.gnu.org/licenses/gpl-3.0

.. image:: https://github.com/cremerlab/hplc-py/actions/workflows/pytest.yaml/badge.svg
:target: https://github.com/cremerlab/hplc-py/actions/workflows/pytest.yaml

.. image:: https://codecov.io/gh/cremerlab/hplc-py/branch/main/graph/badge.svg?token=WXL50JVR6C
:target: https://codecov.io/gh/cremerlab/hplc-py

.. image:: https://badge.fury.io/py/hplc-py.svg
:target: https://pypi.org/project/hplc-py/#description

.. image:: https://zenodo.org/badge/667610900.svg
:target: https://zenodo.org/badge/latestdoi/667610900


----

About
=====

Welcome to the documentation for `hplc-py`! This package provides a limited, yet
robust, interface for accurate and efficient peak detection and quantification
from chromatography data, specifically from High-Performance Liquid Chromatography (HPLC).

Chromatography is an analytical technique which allows for quantitative
characterization of a chemical mixture. While many of the technical details of
HPLC are now automated, the programmatic cleaning and processing of the
resulting data can be cumbersome and often requires extensive manual labor. The
goal of `hplc-py` is to reduce this manual labor and make running of the
chromatographic separation the most time-consuming step in the process.

Installation
------------
You can install `hplc-py` using pip::

$ pip install --upgrade hplc-py

Dependencies for `hplc-py` are as follows:

- Python 3.9 or newer
- NumPy_
- SciPy_
- Pandas_
- Seaborn_
- Tqdm_
- Termcolor_

Contributing
------------
Development of `hplc-py` occurs on various feature branches which are merged and
released upon approval by Griffin.

Please submit issues and bug reports using the `issue tracker <https://github.com/cremerlab/hplc-py/issues>`_. When filing an issue,
provide a reproducible example that demonstrates the bug or problem. Feature
requests can also be made through the issue tracker, though it is up to the
discretion of the maintainers what is worth implementing.

.. _NumPy: http://www.numpy.org/
.. _SciPy: http://www.scipy.org/
.. _Pandas: http://pandas.pydata.org/
.. _tqdm: https://tqdm.github.io/
.. _Matplotlib: https://matplotlib.org/
.. _Seaborn: https://seaborn.pydata.org/
.. _Termcolor: https://pypi.org/project/termcolor/


.. toctree::
:maxdepth: 1
:caption: Tutorials
:hidden:

tutorials/quickstart.ipynb
tutorials/calibration_curve.ipynb

.. toctree::
:maxdepth: 1
:caption: How It Works
:hidden:

methodology/problem.ipynb
methodology/baseline.ipynb
methodology/peak_detection.ipynb
methodology/fitting.ipynb
methodology/scoring.ipynb

.. toctree::
:maxdepth: 1
:caption: API Documentation
:hidden:

quant
io

.. toctree::
:maxdepth: 1
:caption: Credit & Citation
:hidden:

citation

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`hplc.io`
=====================
.. automodule:: hplc.io
:members:
:undoc-members:
:show-inheritance:
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`hplc.quant`
=====================
.. automodule:: hplc.quant
:members:
:undoc-members:
:show-inheritance:
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/* Compatability shim for jQuery and underscores.js.
*
* Copyright Sphinx contributors
* Released under the two clause BSD licence
*/

/**
* small helper function to urldecode strings
*
* See https://developer.mozilla.org/en-US/docs/Web/JavaScript/Reference/Global_Objects/decodeURIComponent#Decoding_query_parameters_from_a_URL
*/
jQuery.urldecode = function(x) {
if (!x) {
return x
}
return decodeURIComponent(x.replace(/\+/g, ' '));
};

/**
* small helper function to urlencode strings
*/
jQuery.urlencode = encodeURIComponent;

/**
* This function returns the parsed url parameters of the
* current request. Multiple values per key are supported,
* it will always return arrays of strings for the value parts.
*/
jQuery.getQueryParameters = function(s) {
if (typeof s === 'undefined')
s = document.location.search;
var parts = s.substr(s.indexOf('?') + 1).split('&');
var result = {};
for (var i = 0; i < parts.length; i++) {
var tmp = parts[i].split('=', 2);
var key = jQuery.urldecode(tmp[0]);
var value = jQuery.urldecode(tmp[1]);
if (key in result)
result[key].push(value);
else
result[key] = [value];
}
return result;
};

/**
* highlight a given string on a jquery object by wrapping it in
* span elements with the given class name.
*/
jQuery.fn.highlightText = function(text, className) {
function highlight(node, addItems) {
if (node.nodeType === 3) {
var val = node.nodeValue;
var pos = val.toLowerCase().indexOf(text);
if (pos >= 0 &&
!jQuery(node.parentNode).hasClass(className) &&
!jQuery(node.parentNode).hasClass("nohighlight")) {
var span;
var isInSVG = jQuery(node).closest("body, svg, foreignObject").is("svg");
if (isInSVG) {
span = document.createElementNS("http://www.w3.org/2000/svg", "tspan");
} else {
span = document.createElement("span");
span.className = className;
}
span.appendChild(document.createTextNode(val.substr(pos, text.length)));
node.parentNode.insertBefore(span, node.parentNode.insertBefore(
document.createTextNode(val.substr(pos + text.length)),
node.nextSibling));
node.nodeValue = val.substr(0, pos);
if (isInSVG) {
var rect = document.createElementNS("http://www.w3.org/2000/svg", "rect");
var bbox = node.parentElement.getBBox();
rect.x.baseVal.value = bbox.x;
rect.y.baseVal.value = bbox.y;
rect.width.baseVal.value = bbox.width;
rect.height.baseVal.value = bbox.height;
rect.setAttribute('class', className);
addItems.push({
"parent": node.parentNode,
"target": rect});
}
}
}
else if (!jQuery(node).is("button, select, textarea")) {
jQuery.each(node.childNodes, function() {
highlight(this, addItems);
});
}
}
var addItems = [];
var result = this.each(function() {
highlight(this, addItems);
});
for (var i = 0; i < addItems.length; ++i) {
jQuery(addItems[i].parent).before(addItems[i].target);
}
return result;
};

/*
* backward compatibility for jQuery.browser
* This will be supported until firefox bug is fixed.
*/
if (!jQuery.browser) {
jQuery.uaMatch = function(ua) {
ua = ua.toLowerCase();

var match = /(chrome)[ \/]([\w.]+)/.exec(ua) ||
/(webkit)[ \/]([\w.]+)/.exec(ua) ||
/(opera)(?:.*version|)[ \/]([\w.]+)/.exec(ua) ||
/(msie) ([\w.]+)/.exec(ua) ||
ua.indexOf("compatible") < 0 && /(mozilla)(?:.*? rv:([\w.]+)|)/.exec(ua) ||
[];

return {
browser: match[ 1 ] || "",
version: match[ 2 ] || "0"
};
};
jQuery.browser = {};
jQuery.browser[jQuery.uaMatch(navigator.userAgent).browser] = true;
}
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{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Step 1: Baseline Correction"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import numpy as np\n",
"import pandas as pd \n",
"import matplotlib.pyplot as plt \n",
"import seaborn as sns\n",
"from hplc.quant import Chromatogram\n",
"sns.set()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": []
}
],
"metadata": {
"kernelspec": {
"display_name": ".venv",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.8.12"
},
"orig_nbformat": 4
},
"nbformat": 4,
"nbformat_minor": 2
}
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