chemometricspy 0.1.0

A modern Python library for multivariate calibration, preprocessing, and design of experiments.

ChemometricsPy

ChemometricsPy is a modern, modular chemometrics library for Python, designed to support a wide range of multivariate methods in analytical chemistry, chemical engineering, and process optimization.

Currently, the package includes powerful tools for Design of Experiments (DOE) such as:

• Full factorial design
• Fractional factorial design with automatic resolution checking (III, IV, V)
• Central Composite Design (CCD) — rotatable and face-centered
• Box-Behnken Design (BBD)
• Built-in plotting functions and residual diagnostics

Future modules will include:

• Preprocessing (SNV, MSC, derivatives)
• Univariate and multivariate calibration (PLS, PCR, SVM)
• Exploratory analysis (PCA)
• Neural networks for chemometrics

Installation

pip install chemometricspy

Example

from chemometricspy.doe import Factorial

f = Factorial(number_of_factors=3, factor_names=["pH", "Temp", "Conc"], center_points=4)
df = f.generate_codified_matrix()
f.calculate_effects(responses=[20, 22, 25, 24, 23, 21, 20, 22, 23, 23])
f.plot_pareto_effects()

Author

Developed by Leonardo Guimarães
Email: [e-mail]

Citation

If you use this library in your research or publication, please cite it as:

Guimarães, L. (2025). ChemometricsPy: A scientific Python library for chemometric modeling. Version 0.1.0. https://pypi.org/project/chemometricspy

License

This project is licensed under the MIT License - see the LICENSE file for details.