xpectrass Documentation

A spectral preprocessing and analysis toolkit for classification workflows.

Contents

• Getting Started
  • Prerequisites
  • Installation
  • Quick Start
  • Basic Preprocessing Workflow
  • Basic Analysis Workflow
  • Machine Learning
  • Key Methods Quick Reference
  • Getting Help
• User Guide
  • Preprocessing Pipeline
  • Data Loading
  • Data Analysis and Visualization
  • Machine Learning
  • Data Validation
  • Baseline Correction
  • Denoising
  • Normalization
  • Atmospheric Correction
  • Spectral Derivatives
  • Scatter Correction
  • Region Selection
  • Overview
  • Quick Start
  • Preprocessing Pipeline Order
  • Key Features
  • Main Classes
• API Reference
  • preprocessing_pipeline
  • Utils Module
  • Module Overview
  • Quick Import Guide
• Examples
  • Example 1: Notebook-Style Method Selection
  • Example 2 Atmospheric + Normalization Workflow
  • Example 3: Derivatives + Multi-Dataset Combination
  • Example 4: Notebook-Style Data Analysis Class
• Xpectrass for Bioinformatics
  • Why this matters in bioinformatics
  • A practical workflow
  • Example: from spectra to model comparison
  • Bioinformatics use cases
  • Explainability and auditability
  • Practical considerations
  • Conclusion
• Acknowledgements
• Changelog
  • Latest Release: v0.0.4 (2026-02-12)

Overview

xpectrass provides an end-to-end workflow for FTIR spectra:

• preprocessing (conversion, denoising, baseline correction, atmospheric correction, normalization)

• exploratory analysis and visualization

• dimensionality reduction and clustering

• classification and model explainability

Start Here

Setup, installation, and first workflow steps are documented in Getting Started.

Then continue with:

• User Guide for method-by-method guidance

• Examples for complete runnable examples

• API Reference for full API reference