cd-analyzer 0.3.0

CD spectroscopy data analysis toolkit — parse .dsx files, batch fit protein thermal melting curves, global spectral fitting, calculate thermodynamic parameters

cd-analyzer

CD spectroscopy data analysis toolkit — parse .dsx binary files, fit protein thermal melting curves, global spectral fitting, and calculate thermodynamic parameters (Tm, ΔH, ΔG).

Install

pip install cd-analyzer

Quick start

# Single-sample analysis
cdanalyzer analyze ./my_data/
cdanalyzer spectral ./my_data/
cdanalyzer svd ./my_data/

# Batch analysis across multiple samples
cdanalyzer batch ./experiment/ ./output/

Python API

from cdanalyzer import help_read_multifile, spectral_global_fit, batch_analyze

# Parse and fit
data = help_read_multifile("my_data/")
result = spectral_global_fit(data)
print(result["Tm (°C)"], result["ΔH (kJ/mol)"])

# Batch process all samples
batch_analyze("experiment/", "output/")

Output per sample:

• reports.md — summary table with Tm, ΔH, R²
• spectra_low_T.png — low-temperature CD spectrum
• analysis.png — 4-panel diagnostic (spectra, fit curve, populations, SVD)
• data.xlsx — raw data, fit parameters, SVD results

Features

• Binary .dsx parser — native JASCO CD spectrometer format
• Single-wavelength fit — van't Hoff two-state model with linear baselines
• Global spectral fit — shared Tm/ΔH across all wavelengths for robust estimates
• SVD analysis — assess two-state vs multi-state transitions
• Batch processing — auto-discover {sample}/[temp*.dsx][buffer.dsx] directory layout