Spectral Overlap

Spectral Overlap

This is a small Python script for computing the spectral overlap integral between two molecular spectra — typically, the emission spectrum of a donor and the absorption spectrum of an acceptor.

Code
Tags: Python Scipy Numpy Matplotlib

What It Does

Given two CSV files with spectral data in the form:

Energy (eV), Intensity (or Absorbance)

the script:

  • Interpolates both datasets to a fine energy grid
  • Normalizes each spectrum
  • Computes the spectral overlap integral:

$$ J = \int \text{Emission}(E) \cdot \text{Absorption}(E) \ dE $$

  • Outputs normalized spectra and prints the overlap in units of eV⁻¹

Run the Script

Inside the folder absorption-emission-example/, you’ll find:

  • znpc-abs.csv – Absorption spectrum of ZnPc
  • pdpc-em.csv – Emission spectrum of PdPc

These data are digitized from:

S. Cao et al., Nature Chemistry (2021)
https://doi.org/10.1038/s41557-021-00697-z

Use the example like this:

python3 spectral_overlap.py absorption-emission-example/pdpc-em.csv absorption-emission-example/znpc-abs.csv

Output

  • data1_norm.csv: Normalized emission data (donor)
  • data2_norm.csv: Normalized absorption data (acceptor)
  • Console output includes the spectral overlap value

Funding

This project has been supported by the FARE 2020 program — "Framework per l’attrazione e il rafforzamento delle eccellenze per la ricerca in Italia."

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