RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis

SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python

Python package that provides a full range of functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.).

Integrate your chemometric tools with the scikit-learn API 🧪 🤖

Data toolkits for processing NMR, MALDI MSI, MALDI single cell, Raman Spectroscopy, LC-MS and GC-MS raw data, chemoinformatics data analysis and data visualization.

Perform baseline removal, baseline correction and baseline substraction for raman spectra using Modpoly, ImodPoly and Zhang fit. Returns baseline-subtracted spectrum. Please give proper citation as specified in the documentation if it has helped you.

Python package for read-only accessing the wdf Raman spectroscopy from Ranishaw WiRE software

Master's disseration source code to find peaks of Raman Spectroscopy of CZTS and fit Lorentzians to decompose the structure.

A python package for communicating with Bruker OPUS spectroscopy software and reading its binary file format.

SpectraGuru - A Spectra Analysis Application

Python code to identify and calculate decomposition of materials using Raman spectroscopy

A Python framework for the batch processing and deconvolution of Raman spectra of carbonaceous materials.

Luminescence data analysis with HyperSpy.

Baseline correction, smoothing, processing and plotting of Raman spectra

Generator useful to handle Raman spectra data augmentation for deep learning models

Official implementation for paper "Raman spectra matching with contrastive representation learning"

Component Identification with Raman Spectroscopy Made Easy

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO

We apply deep learning approaches to accurately identify 30 common bacterial pathogens, achieving an average isolate-level accuracy of over 78% and an antibiotic treatment identification accuracy of 95%.

A library for Raman spectroscopy harmonization

A repository containing programs for determining the intensity calibration curve (or the wavelength sensitivity) for Raman spectrometers (and more) from the rotational Raman spectra of diatomic hydrogen and its isotopes.

A python module for synthesizing and fitting experimental spectra obtained with Coherent Anti-Stokes Raman Spectroscopy (CARS).

WORK IN PROGRESS - The Vibration Spectroscopy Ontology defines technical terms with which research data produced in vibrational spectroscopy experiments can be semantically enriched, made machine readable and FAIR.

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

Python script to perform data analysis of Raman spectrum with fitting Lorentz curve with genetic algorithm of initial parameters to chosen mode and automatic export to txt file. This example was made in order to annalyse carbon nanotubes single point, multiple acquisitions measurement data.

Code and data for the paper ACS Applied Nano Materials 5, 1356-1366, 2022 doi:10.1021/acsanm.1c03928

This research involved the development of a Python framework dedicated to the deconvolution of Raman spectra, with a particular focus on key regions of interest within the spectrum of carbonaceous materials.

Hybrid SSM-attention foundation model for vibrational spectroscopy. D-LinOSS backbone, VIB disentanglement, MoE routing. Pretrained on 222K QM9S spectra.

Orange workflow add-on for processing Raman spectra

Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves.