ramantools

Tools for analyzing Raman spectroscopy data, measured by a Witec confocal Raman microscope. It uses xarray DataArrays to effiently store and analyze spectroscopy maps and individual spectra, as well as their metadata. There are two containers for Raman spectroscopy data: ramanmap and singlespec, for use with spectroscopy maps and single spectra.

Documentation can be found here: zrbyte.github.io/ramantools

Installation: pip install ramantools

If you use this package in your publication, consider citing it: Peter Nemes-I. (2023) “zrbyte/ramantools: v0.3.1”. Zenodo. doi: 10.5281/zenodo.10143138.

Summary of Core API

ramanmap

Container class for Raman maps exported from Witec software. Key attributes include:

• mapxr: xarray.DataArray storing intensity values, coordinates and metadata
• map: raw numpy array of intensities
• ramanshift: array of Raman shift values
• mask: boolean mask populated after background removal
• samplename and mapname: names extracted from metadata

singlespec

Container for individual Raman spectra. Important variables:

• ssxr: xarray.DataArray with spectral data and metadata
• counts and ramanshift: raw spectral data
• mask: background fit mask
• samplename and specname: metadata fields

Utility functions

• gaussian, lorentz and lorentz2 implement standard peak shapes
• polynomial_fit performs polynomial baseline fitting
• bgsubtract removes background using automatic peak detection
• peakfit fits peak functions to spectra or maps

Each class also provides methods for history tracking, background subtraction, calibration, normalization and cosmic ray removal as described in the module docstrings.