Metadata-Version: 2.1
Name: granted
Version: 2.0.21
Summary: GranTED: Gran-Schwartz Titration Analysis Tool
Home-page: https://github.com/sgiani95/GranTED
Author: sgiani95
Author-email: samuele.giani@gmail.com
License: Apache-2.0
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: matplotlib (>=3.5)
Requires-Dist: numpy (>=1.21)
Requires-Dist: pandas (>=1.3)
Requires-Dist: scipy (>=1.7)
Requires-Dist: seaborn (>=0.11)

# GranTED

[![GitHub](https://img.shields.io/badge/GitHub-sgiani95%2FGranTED-blue)](https://github.com/sgiani95/GranTED) [![License](https://img.shields.io/badge/License-Apache_2.0-green.svg)](https://opensource.org/licenses/Apache-2.0) [![PyPi](https://img.shields.io/badge/pypi-V.2026.04.15-orange)](https://pypi.org/project/GranTED/)

**GranTED** (Gran-Schwartz Titration Equivalence point Determination) is an open-source Python package for automated and robust analysis of potentiometric titration data using the Gran and Schwartz methods.

Designed with analytical and green chemistry in mind, GranTED provides reliable equivalence point detection, uncertainty estimation, and advanced diagnostic tools — particularly useful for method development, optimization, and validation of titration procedures.

<img src="./logo.png" width="40%" alt="GranTED Logo">

---

## Features

- Automatic computation of Gran and Schwartz functions
- Robust linear region detection with R² optimization
- Schwartz k-optimization and re-identification of linear interval
- Analytical uncertainty estimation on equivalence volume (EQP)
- **Advanced method development tools**: Backward trimming analysis + earliest acceptable point detection with configurable thresholds
- High-quality, publication-ready diagnostic plots (PNG + PDF) with full-dataset insets for context
- Multiple operation modes:
  - `method_development` — full trimming + convergence analysis
  - `method_validation` / `method_application` — standard analysis
  - `method_debug` — detailed diagnostic plots
- Clean command-line interface with extensive options

---

## Installation

```bash
git clone https://github.com/sgiani95/GranTED.git
cd GranTED
pip install -e .
```

---

## Quick Start

```bash
# Basic usage with default settings
granted --data_file data.dat --mode method_development

# With custom thresholds for method development
granted --data_file data.dat --mode method_development \
        --veq-tolerance 0.010
```

---


