MultiCal Documentation

MultiCal is a robust Python Library for Chemometrics and Multivariate Calibration. It provides a comprehensive toolkit for building predictive models from spectroscopic data (NIR, Raman, MIR, etc.), streamlining the workflow from raw spectra preprocessing to variable selection and model deployment.

Note

This project is under active development.

Contents:

• User Guide
  • Installation
  • Data Preparation
  • Workflow 1: Calibration
  • Workflow 2: Variable Selection
  • Workflow 3: Inference
  • Preprocessing Reference
• Multical
  • Calibration package
  • Import module
  • Infer package
  • OutlierDetect package
  • Plot package
  • Pretreat package
  • VariableSelect package
  • arquivos package
  • main module

Key Features

MultiCal offers a flexible environment for spectral analysis:

• Calibration Algorithms: * PLS (Partial Least Squares): The industry standard for quantitative spectral analysis. * PCR (Principal Component Regression): Alternative latent variable method. * SPA (Successive Projections Algorithm): For minimizing collinearity and selecting discrete wavelengths.

• Variable Selection: * VIP (Variable Importance in Projection): Identifies the most influential spectral regions. * Evolutionary Algorithms: Particle Swarm Optimization (PSO) and Simulated Annealing (SA) for optimizing feature subsets.

• Preprocessing Pipeline: * Comprehensive suite including Savitzky-Golay (smoothing/derivatives), MSC, SNV, and Normalization. * Customizable pipeline to chain multiple pretreatment steps.

• Workflow Flexibility: * Script-Based: Optimized for batch processing and reproducible research (run_calibration.py, etc.). * GUI-Based: User-friendly interface for visual inspection and quick model building.

Quick Install

git clone https://github.com/LadabioMPAR/Multical.git
cd Multical
pip install -r requirements.txt

Indices and tables

• Index

• Module Index

• Search Page

Support & Contribute

• Issues: Report bugs or suggest features on GitHub.

• License: Licensed under the GNU General Public License v3.0.