FOSS For Spectroscopy
Bryan A. Hanson, DePauw University
2023-08-17 22:01 UTC
The following table collects information about free and open source software (FOSS) for spectroscopy. All information is taken from the respective websites and/or repositories. Some projects have been described in publications. If so, a link is provided, but the document may be behind a paywall. This blog post give some details about how we find interesting repositories.
Unless otherwise noted, the software mentioned here:
- Is suitable for one or more of the following techniques: NMR, IR, Raman, ESR/EPR, fluorescence, XRF, LIBS and UV-Vis.
- Mass spectrometry software is not included (see the work by Stanstrup just below).
- Software for MRI is not included.
- Software for remote sensing is generally not included, though some projects involving hyperspectral imaging are included.
- While some folks publish open source add-ons for
Matlab,Matlabis not open source and projects written inMatlabare not included.
Stanstrup et
al. have published a comprehensive paper describing the
R packages suitable for use in metabolomics, which
partially overlaps with the information here. The authors have also
created a dynamic document
with the same information and more. In addition, awesome-spectra is
a page somewhat in the spirit of the work here, but apparently depends
on authors to add their own material, and is missing some key entries
(e.g. no NMR packages).
The CRAN
Task View for Chemometrics & Computational Physics includes some
R packages listed here as well as related software.
How Does One Choose a Package?
The projects listed here have been lightly vetted. If a project looks incomplete, is a class project, or I can’t tell what it does, it’s not included! Of course, if you feel I have not included your package in error, feel free to request its inclusion. With that in mind, there are still many packages to consider. As a general guide, the excellent checklist provided by Lortie et al. is included here for your consideration.
- Click on a header to sort the table (“Focus” may be a good starting point)
- Abbreviations & terms below the table
- The table currently has 290 entries; the majority are
R(62) orPython(200).
| Name | Description | Lang | Focus | Status |
|---|---|---|---|---|
| agilent-ir-formats | Agilent file format handling for infrared spectroscopy | Python | Data Sharing (IR) | 2023-08-10 |
| agilentaspparser-egonik | A package for parsing Agilent FTIR asp files | Python | Data Sharing (IR) | 2021-08-24 |
| Akvo | Surface nuclear magnetic resonance workbench | Python | NMR | 2021-10-26 |
| albatross | PARAFAC of EEM | R | EEM | 2023-07-16 |
| AlpsNMR (pub) | Untargeted NMR Metabolomics | R | NMR | 2023-06-10 |
| ANATOLIA (pub) | NMR lineshape analysis | C++ | NMR (Bruker) | 2022-09-15 |
| ANSURR (pub) | Validate accuracy of protein NMR structures | Python | NMR | 2022-05-19 |
| apogee (pub) | Tools for working with APOGEE data | Python | IR | 2023-04-18 |
| ASpecD | General spectroscopic data handling | Python | Any | 2023-08-11 |
| ASPIRED (pub) | Automated SpectroPhotometric Image REDuction (ASPIRED) | Python | UV-Vis | 2023-07-23 |
| autoenrich | Computational NMR Library | Python | NMR | 2020-05-02 |
| autogamess | This is a python module for automating Raman calculations using GAMESS(us). | Python | Raman | 2021-04-14 |
| AutomatedLIBS | Laser-Induced Break Down Spectroscopy spectra analysis software | C# | LIBS | 2019-07-29 |
| BaMORC (pub) | Automated 13C assignments in proteins | R | NMR (13C) | 2021-04-13 |
| baseline | Baseline correction | R | Any | 2022-12-20 |
| BaselineRemoval | Baseline removal, baseline correction & baseline subtraction | Python | Any | 2023-08-05 |
| BATMAN (pub) | Estimation of metabolite concentrations from 1H NMR | R | NMR (1D) | |
| bccd | B-NMR/B-NQR Beamspot Image Viewer and Analysis | Python | β-NMR, β-NQR | 2022-10-26 |
| bdata (pub) | β-NMR/β-NQR MUD file reader and asymmetry calculator | Python | β-NMR, β-NQR | 2023-05-23 |
| benchnirs (pub) | Benchmarking framework for machine learning with fNIRS | Python | fNIR | 2023-08-13 |
| bfit (pub) | β-NMR & β-NQR Data Analysis | Python | NMR | 2023-05-23 |
| BICePs (pub) | Bayesian inference of conformational populations from NMR data | Python | NMR | 2023-06-12 |
| bionmr-utils | Biological NMR utilities | Python | NMR | 2021-05-16 |
| blochsimu | Bloch equation simulator for e.g. NMR-related simulations | Python | NMR | 2015-04-26 |
| BMRBr | Interface to BMRB database | R | Data Sharing | 2019-03-07 |
| boxsers | Functionality to process and analyze vibrational spectra (Raman, SERS, FTIR, etc.). | Python | IR, Raman | 2023-06-28 |
| brixs | BRIXS is a python package for processing and analysis of XAS and RIXS spectra | Python | XAS, RIXS | 2023-08-03 |
| Bruker-OPUS-to-.DPT-bulk-file-converter | Convert many binary format OPUS files to .dpt (Data Point Table) file format | Python | Data Sharing | 2022-12-06 |
| bruker-utils | bruker_utils: Helper functions for handling Bruker NMR data. | Python | NMR (Bruker) | |
| brukeropusreader | Python package for reading Bruker OPUS files. | Python | Data Sharing | 2023-07-20 |
| CARA | Biomolecular NMR peak assignment | C++ | NMR | 2020-09-17 |
| carspy | Synthesizing & fitting coherent anti-Stokes Raman spectra (CARS) | Python | Raman | 2021-08-23 |
| catmass | Py Qt package for calculating the proper loading of samples for XAS measurements | Python | XAS | 2023-08-16 |
| ChemEx | Analysis of chemical exchange by NMR | Python | NMR | 2023-07-10 |
| ChemoSpec | Exploratory data analysis of 1D spectra | R | Any | 2023-06-06 |
| ChemoSpec2D | Exploratory data analysis of 2D NMR | R | NMR (2D) | 2021-10-10 |
| CheShift (pub) | Predict 13C shifts in proteins | Python | NMR (13C) | 2017-06-13 |
| ChiantiPy | Calculate radiative properties of astrophysical plasmas | Python | IR, UV-Vis | 2023-06-29 |
| colour-science | Colour Science for Python | Python | Vis | 2023-08-16 |
| coloured-spectra | Got a spectra? Use this to find what is the observed colour. | Python | Vis | 2021-06-18 |
| COMPASS (pub) | Protein backbone assignments from triple-resonance peak lists | Qt | NMR | 2020-09-13 |
| compressedftir | Reconstruction of sample FTIR data | Python | IR | 2022-08-24 |
| corr2D (pub) | 2D correlation spectroscopy | R | IR | 2022-07-13 |
| CRIkit2 | CRIKit2 is a hyperspectral imaging toolkit formerly known as the coherent Raman imaging toolkit. | Python | Raman | 2022-10-12 |
| crispy | Calculate & plot core-level spectra | Python | XAS | 2023-08-09 |
| cronomaxrf | Python package to read and convert the Crono MA-XRF HDF5 data file format | Python | Data Sharing (XRF) | |
| cs1 (pub) | Compressed Sensing library for 1D Spectroscopic Profiling Data | Python | Raman | 2023-06-11 |
| curvit | Create light curves from UV imaging telescope data | Python | UV | 2023-08-15 |
| cwepr | Package for handling cw-EPR data. | Python | EPR | 2023-07-14 |
| DEEP picker (pub) | 2D NMR peak picker using ANN | R | NMR (2D) | 2023-07-23 |
| DeepSpectroscopy | Spectroscopy with deep learning | Python | Any | 2018-05-19 |
| DeerLab | Analysis of dipolar EPR spectroscopy | Python | EPR | 2023-08-16 |
| DESPERATE (pub) | Denoising ssNMR spectra | Python | NMR (SS) | 2023-05-11 |
| DNPLab | DNPLab - Bringing the power of Python to DNP-NMR Spectroscopy | Python | NMR | 2023-08-16 |
| drawnmr | A module for displaying NMR data with bokeh in Python or Jupyter Notebooks. | Python | NMR | 2017-12-01 |
| edrixs | An open source toolkit for simulating RIXS spectra based on ED | Python | XAS | 2023-08-16 |
| EEM | Analysis of EEM data | R | EEM | 2023-05-28 |
| eemR | Preprocessing EEM data | R | EEM | 2022-05-20 |
| eniric | Extended NIR Information Content | Python | NIR | 2023-07-05 |
| eNMRpy | nmrglue-based package for the import and analysis of electrophoretic NMR-data | Python | NMR | 2023-01-06 |
| EPRsim | Simulation Package for cw-EPR spectra | Python | EPR | 2019-11-24 |
| es | Elementary supernova spectrum synthesis | Python | UV-Vis | 2023-06-11 |
| FAM-N (pub) | Optimize composite pulses for MQMAS | Python | NMR (SS) | 2019-07-14 |
| FarSeer-NMR (pub) | Analysis & plotting of biological NMR peak lists | Python | NMR (2D) | 2020-01-30 |
| FID-Net (pub) | Neural network analysis of NUS FID data | Python | NMR | 2021-10-31 |
| fisx | Quantitative X-Ray Fluorescence Analysis Support Library | C++ | XRF | 2023-05-11 |
| fitpy | Framework for fitting models to (spectroscopic) data | Python | Any | 2022-01-29 |
| FTIR-background-subtract | A GUI tool for drawing polynomial backgrounds on FTIR spectra and subtracting them to get total absorbance (by height) of a desired peak. | Python | IR | 2022-12-19 |
| geoSpectral | Workflow for data sets with space/time/spectral dimensions | R | MIR | 2020-02-20 |
| GIPMA (pub) | Peak matching and alignment for HSQC metabolomics | R | NMR (2D) | 2023-03-10 |
| GloPel (pub) | Global Analysis of PELDOR time traces | Python | EPR | |
| hanlab | Process, fit, and analyze various types of DNP, NMR, & EPR data | Python | EPR, NMR | 2022-02-16 |
| hyperChemoBridge | Interconversion of hyperSpec & ChemoSpec formats | R | Data Sharing | 2020-08-31 |
| hypers | Hyperspectral data analysis and machine learning | Python | Any | 2021-06-28 |
| hyperSpec | hyperSpec: Tools for Spectroscopy | R | Any | 2023-07-17 |
| hyperSpec.utils | Utilities for use by hyperSpec | R | Any | 2021-04-26 |
| HyperSpy | Multidimensional data analysis | Python | Any | 2023-08-15 |
| hySpc.dplyr | Interface between hyperSpec and dplyr | R | Any | 2023-04-22 |
| hySpc.ggplot2 | Interface between hyperSpec and ggplot2 | R | Any | 2023-04-22 |
| hySpc.read.ENVI | Import ENVI files into hyperSpec | R | Data Sharing | 2023-04-22 |
| hySpc.read.jdx | Import JCAMP-DX files into hyperSpec | R | Data Sharing | 2023-04-22 |
| hySpc.read.mat | Import MATLAB files into hyperSpec | R | Data Sharing | 2023-04-22 |
| hySpc.read.spc | Import SPC files into hyperSpec | R | Data Sharing | 2023-04-22 |
| hySpc.read.spe | Import spe formatted files to hyperSpec | R | Data Sharing | 2023-04-22 |
| hySpc.read.txt | Import ASCII formatted data into hyperSpec | R | Data Sharing | 2023-04-22 |
| icarus-nmr | Pressure Jump Software for time-resolved pressure NMR | Python | NMR | 2022-02-07 |
| icoshift | 1D NMR alignment via ICOSHIFT algorithm | Python | NMR (1D) | 2020-12-01 |
| InSituAnalyze (pub) | Spectral imaging | Python | IR | 2021-03-30 |
| ir | Preprocessing infrared spectra | R | IR | 2022-06-14 |
| isatex | Raman & IR processing | Python | IR, Raman | 2021-03-04 |
| iSTATS | Shiny app for STOCSY of 1D NMR | R | NMR (1D) | 2023-08-10 |
| jcalc | Calculate NMR J values from molecular dynamics simulations | Python | NMR | 2021-11-29 |
| jcamp | Read JCAMP-DX files | Python | Data Sharing | 2022-12-27 |
| jcamp-dx | Reference implemention of the IUPAC JCAMP-DX spectroscopy data standard. | Java | Data Sharing | 2020-11-07 |
| JSpecView (pub) | Read & view spectra in JCAMP-DX format | Java | Data Sharing | 2006-02-28 |
| jws2txt | JASCO file to text file converter | Python | Data Sharing | 2023-06-25 |
| kars (pub) | Kernel Approximation to Raman Spectra | Python | Raman | 2021-12-15 |
| klassez | A collection of functions for NMR data handling. | Python | NMR | 2023-07-14 |
| LIBS | Analysis codes for Laser-Induced Breakdown Spectroscopy data | Python | LIBS | 2017-08-18 |
| LIBStick | LIBS software | Python | LIBS | 2023-05-11 |
| lightr (pub) | Import spectral data into R | R | Data Sharing | 2023-07-25 |
| LiveView | Real-time visualization tools for imaging spectroscopy | C++ | IR, UV-Vis | 2021-03-23 |
| lspr-library-Piast-Kolodziej | LSPR-library is a Python 3 scientific package for modelling UV-Vis spectral behaviour of metallic nanoparticle-dieletric composites. | Python | UV-Vis | 2020-10-02 |
| lumispy | Analysis of luminescence spectroscopy data with HyperSpy | Python | Raman | |
| MADByTE (pub) | Dereplication of natural product 2D NMR spectra | Python | NMR (2D) | 2022-09-25 |
| maxrf4u | Explore your X-Ray Fluorescence spectral images | Python | XRF | 2023-06-12 |
| metabolabpy | Python package for data processing of NMR 1D & 2D metabolomics and metabolism tracing data | Python | NMR | 2023-08-10 |
| metabolabpytools | Tools for metabolomics and metabolism tracing data | Python | NMR | 2023-08-10 |
| MicroRaman (pub) | MicroRaman is an R package to process microbial Raman Spectroscopy data | R | Raman | 2020-07-21 |
| MINOTAUR (pub) | High resolution relaxometry | Python | NMR | 2023-02-14 |
| MixONat (pub) | Dereplication of 13C NMR data | Python | NMR | 2022-02-01 |
| ml-jdp4 | An integrated quantum mechanics-machine learning approach for ultra-fast NMR structural elucidation. | Python | NMR | 2022-04-07 |
| mne-nirs | An MNE compatible package for processing near-infrared spectroscopy data | Python | NIR | 2023-08-03 |
| modelfree-protein15n | Model free analysis of protein backbone amide 15N spin relaxation rates. | Python | NMR | 2023-06-24 |
| moseley | Package for simulating XRF spectra to better understand them | Python | XRF | 2023-02-16 |
| mpes | Distributed data processing routines for multidimensional photoemission spectroscopy (MPES) | Python | PES | 2023-01-22 |
| mrbin (pub) | NMR binning, normalization (1D & 2D) | R | NMR | 2023-03-13 |
| mrinversion | Python based statistical learning of NMR tensor parameters distribution from 2D isotropic/anisotropic NMR correlation spectra. | Python | NMR | 2021-06-06 |
| mrsimulator | A fast solid-state NMR spectrum simulation and analysis library. | Python | NMR | 2023-08-16 |
| mrsprint | Magnetic resonance experiment simulator & visualization tool | Python | NMR | 2018-07-03 |
| mud-py (pub) | Muon Data file reader | Python | Data Sharing (NMR) | 2023-05-23 |
| muma | Exploratory data analysis of 1D NMR | R | NMR (1D) | 2022-05-08 |
| mwtab | Parser for mwtab files from the Metabolomics Workbench | Python | Data Sharing (NMR) | 2023-05-30 |
| ndx-nirs | An NWB extension for storing Near-Infrared Spectroscopy (NIRS) data | Python | NIR | 2022-07-28 |
| nerrds | NERRDS uses backbone chemical shifts to generate an ensemble | Python | NMR | 2022-06-08 |
| nightshift (pub) | Library & command line program for plotting simulated 2D & 3D NMR spectra from assigned chemical shifts from the BMRB | Python | NMR | 2022-08-15 |
| nippy (pub) | Process NIR data | Python | NIR | 2023-03-03 |
| NIR-preprocess | Function to evaluate impact of NIR pre-processing techniques on spectral data | Python | NIR | 2022-04-18 |
| nira | Near-Infrared Analysis | R | NIR | 2020-10-09 |
| NIRStat (pub) | NIR time-series | R | Time Series (NIR) | 2020-05-26 |
| NIRX | Read NIRX NIR files | Julia | Data Sharing (NIR) | 2021-06-30 |
| NistChemPy | A simple Python wrapper around the NIST Chemistry WebBook | Python | Data Sharing | 2022-03-08 |
| NMR-EsPy (pub) | Estimation of NMR parameters | Python | NMR | 2022-07-27 |
| nmr-parser | Parse 1D & 2D NMR files to JSON | JavaScript | Data Sharing (NMR nD) | 2023-05-31 |
| nmr-sims | A package for running basic NMR simulations. | Python | NMR | 2022-05-09 |
| nmrespy (pub) | NMR-EsPy: Nuclear Magnetic Resonance Estimation in Python | Python | NMR | 2022-07-27 |
| nmrFilter (pub) | Integrated MS & NMR analysis | Python | NMR | 2023-01-30 |
| nmrfit | qNMR through least-squares fitting | Python | NMR | 2023-06-26 |
| nmrformd | Calculate NMR relaxation time from molecular dynamics trajectory file | Python | NMR | 2023-08-11 |
| NMRFx | Processing, visualization & analysis of NMR data | Java | NMR | 2022-12-13 |
| nmrGlue (pub) | NMR data processing, analysis, visualization & conversion | Python | NMR (nD) | 2023-06-20 |
| nmrgnn | Chemical shift predictor | Python | NMR | 2021-08-30 |
| nmrium | React component to display and process NMR spectra. | TypeScript | NMR | 2023-08-16 |
| nmrML (pub) | Markup language for sharing NMR data | XML | Data Sharing (NMR) | 2022-09-13 |
| nmrml2isa | Convert nmrML files to ISA-TAB | Python | Data Sharing (NMR) | 2018-08-01 |
| nmrPipe (pub) | NMR data processing, analysis, visualization & conversion | C-shell | NMR (nD) | 2017-12-11 |
| nmrpoise (pub) | Parameter Optimisation by Iterative Spectral Evaluation, a TopSpin-compatible NMR package | Python | NMR | 2022-01-09 |
| NMRpro | Process & visualize NMR data | Python | NMR | 2021-06-22 |
| NMRProcFlow (pub) | Interactive processing of 1D NMR spectra for metabolomics | R | NMR (1D) | |
| nmrpy | A suite of tools for processing & analysing NMR spectra in Python | Python | NMR | 2023-06-27 |
| NMRPySchedule | a library for building non-uniform NMR sample schedules | Python | NMR | 2013-06-09 |
| NMRPyStar | Parser for the NMR-STAR data format | Python | Data Sharing (NMR) | 2020-08-05 |
| nmrquant | Metabolite concentration quantification from 1D proton NMR integrated data | Python | NMR (1D) | 2023-03-19 |
| nmrsim | A library for simulating nuclear magnetic resonance (NMR) spectra. | Python | NMR | 2023-02-16 |
| nmrstarlib (pub) | Convert NMR-STAR files to JSON used by BMRB | Python | Data Sharing (NMR) | 2021-06-20 |
| nmrtoolbox | simple utility for parsing and working with NMR peak tables, including ROC analysis | Python | NMR | 2023-06-04 |
| NMRTools | Import and plot NMR spectra | Julia | NMR | 2023-08-09 |
| nmrxiv | nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among natural product (NP) researchers by enabling storage, management, sharing and analysis of NMR data. | JavaScript | Data Sharing (NMR) | 2023-08-13 |
| nPYc | National Phenome Centre toolbox | Python | NMR | 2023-05-14 |
| octavvs | Vibrational spectroscopy | Python | IR, Raman | 2023-05-28 |
| OpenLIBS | OpenLIBS is a package that provides functionality to analyse Laser Induced Breakdown Spectroscopic Spectras | Python | LIBS | 2023-08-13 |
| OpenSpecy (pub) | Process Raman, IR data | R | IR, Raman | 2023-08-16 |
| OpenVibSpec | Vibrational spectroscopy | Python | IR, Raman | 2022-02-21 |
| OpenVnmrJ | NMR data acquisition & processing (Varian instruments) | C | NMR (1D) | 2015-12-18 |
| opusreader2 | Read Bruker OPUS files | R | Data Sharing (IR) | 2023-08-11 |
| orplib | Open Raman Processing Library | Python | Raman | 2023-07-18 |
| PALMA (pub) | DOSY signal processing | Python | NMR | 2021-02-15 |
| paramagpy (pub) | Calculate paramagnetic effects in NMR spectra of proteins | Python | NMR | 2022-10-05 |
| parseq-XAS | A pipeline for data processing of XAS spectra | Python | XRF | 2023-05-29 |
| pavo | Perceptual analysis, visualization & organization of spectral color data (including images) | R | UV-Vis | 2023-07-19 |
| Peakaboo | XRF analysis | Java | XRF | 2023-04-18 |
| peakfit | PeakFit allow for lineshape fitting in pseudo-3D NMR spectra. | Python | NMR (nD) | 2023-01-16 |
| Peakipy | Deconvolution of 2D NMR peaks | Python | NMR (2D) | 2022-12-08 |
| PEAKIT (pub) | Analyze chemical exchange saturation transfer spectra | Python | NMR | 2021-11-22 |
| penguins | Penguins: an Easy, NPE-free Gateway to Unpacking & Illustrating NMR Spectra | Python | NMR | 2022-08-02 |
| photobiology (pub) | Photobiology workflow tools | R | UV-Vis | |
| PINT (pub) | NMR line shape fitting & analysis | Qt | NMR | |
| plantspec (pub) | Spectral analysis of plant stoichiometry | R | NIR | 2021-01-13 |
| pocketchemist-nmr | NMR analysis tools for pocketchemist | Python | NMR | 2022-04-27 |
| polypython (pub) | Analysis of Raman spectral images for plastic content. | Python | Raman | 2020-07-16 |
| Porchlight (pub) | Spectra preprocessing | Python | Any | 2023-02-23 |
| PRFFECT (pub) | Pre-processing & random forest feature extraction | R | IR | 2017-07-13 |
| prospectr | R package: Misc. Functions for Processing and Sample Selection of Spectroscopic Data | R | Any | 2023-03-15 |
| PulseShape | A pulse shaping program for EPR! | Python | EPR | 2022-01-19 |
| py-wdf-reader | Python package for read-only accessing the wdf Raman spectroscopy from Ranishaw WiRE software | Python | Data Sharing (Raman) | 2023-04-25 |
| pybaselines | A library of algorithms for the baseline correction of experimental data | Python | Any | 2023-08-10 |
| pybmrb | Tools for visualizing BMRB entries & NMR-STAR files | Python | NMR | 2021-11-22 |
| PyBMRB | Visualizations based on BMRB data | Python | NMR (1D) | 2021-11-22 |
| pycaltransfer (pub) | Calibration transfer for chemometrics and spectral data applications | Python | UV-Vis, NIR | 2023-08-16 |
| pycroscopy | Imaging microscopy | Python | Raman | 2023-08-09 |
| pyDichroX | Analyse XAS data | Python | XAS | 2023-05-27 |
| pydnmr | Simulation of dynamic NMR | Python | NMR (1D) | 2020-06-12 |
| pyicoshift | Python 3 Version of icoshift | Python | NMR (1D) | |
| pynics | Computing Nuclear Independent Chemical Shifts | Python | NMR | |
| pynir | NIR calibration toolbox in python | Python | NIR | 2023-06-14 |
| pynmr | Parse & Process NMR data. | Python | NMR | 2023-05-22 |
| PyNMR-STAR | I/O NMR-STAR files from BMRB | Python | Data Sharing (NMR) | 2023-04-16 |
| pynmranalysis | python library for NMR preprocessing & analysis | Python | NMR | 2022-12-11 |
| pynmrstar | PyNMR-STAR provides tools for reading, writing, modifying, & interacting with NMR-STAR files | Python | Data Sharing (NMR nD) | 2023-04-16 |
| pyPreprocessing | package preprocessing of datasets, especially from spectroscopy | Python | Any | 2023-07-24 |
| PyRoShift (pub) | Compute rotamer populations from 13C NMR shifts | Python | NMR (13C) | 2019-11-02 |
| pySpecData | object-oriented N-dimensional data processing with notebook functionality | Python | Any | 2020-10-11 |
| pyspectra | A python package designed to work with spectroscopy data | Python | Any | 2023-02-27 |
| PythonNDVI | Python coding that takes images acquired using a Near-Infrared (NIR) converted camera and generates a modified Normalized Differential Vegetation Index (NDVI). Contains standalone with colorbar legend and batch versions. ENDVI and SAVI Indexes also available and with greyscale options. | Python | NIR | 2020-06-01 |
| pytnt | Read files from TecMag NMR instruments | Python | Data Sharing (TecMag) | 2020-11-06 |
| pyUSID (pub) | Universal spectroscopy & imaging data format | Python | Data Sharing | 2023-03-25 |
| pyuvis | Python tools for Cassini UVis data | Python | UV-Vis | 2022-04-10 |
| qtmetabolabpy | Python package for data processing of NMR 1D and 2D metabolomics and metabolism tracing data | Python | NMR | 2023-08-10 |
| quasar | General spectroscopic data handling running on Orange | Python | Any | 2023-07-03 |
| RADIS | Compute IR spectra | Python | IR | 2023-08-16 |
| raman | Deep CNN for Raman Applications | Python | Raman | 2018-12-13 |
| raman_tl | Baseline correction, smoothing, processing and plotting of Raman spectra | Python | Raman | 2021-09-24 |
| raman-cnn | Neural network classifier for Raman spectral data using TensorFlow | Python | Raman | 2023-02-10 |
| raman-fitting | A Python framework for the batch processing and deconvolution of Raman spectra of carbonaceous materials. | Python | Raman | 2023-04-15 |
| raman-rabi | Parameter fitting for Raman-Rabi electron-nuclear spin flip-flop transitions in NV centers. | Python | Raman | 2019-05-16 |
| ramanchada2 | Harmonising Raman Spectroscopy | Python | Raman | 2023-07-16 |
| ramanspy | RamanSPy: An open-source Python package for integrative Raman spectroscopy data analysis | Python | Raman | 2023-07-22 |
| ramCOH | Library for processing and peak fitting of Raman spectra, targeted at CO2 fluids and hydrous silicate glasses | Python | Raman | 2023-07-24 |
| ramix | RaMix: A Python package for generating Raman Mixture Spectra | Python | Raman | 2023-06-28 |
| ramkit | An analysis kernel for raman spectrum. | Python | Raman | 2023-07-24 |
| RamPy | Processing Raman, IR, XAS spectra | Python | Any | 2021-10-10 |
| RBMRB | Interface to BMRB database | R | Data Sharing | 2023-01-09 |
| rCRSI | Visualization and processing toolbox for Confocal Raman Spectroscopy Imaging | R | Raman | 2019-11-18 |
| rCSRI | Tools for confocal Raman imaging spectroscopy | R | Raman | 2019-11-18 |
| rDolphin | 1D NMR profiling for metabolomics | R | NMR (1D) | 2022-06-21 |
| readJDX | Import JCAMP-DX files to ChemoSpec format | R | Data Sharing | 2022-12-19 |
| relaxNMR | 1D Proton NMR relaxometry analysis | Python | NMR | 2022-02-12 |
| renishawWiRE | Reading wdf Raman spectroscopy file from Renishaw WiRE | Python | Data Sharing (Raman) | 2023-04-25 |
| resemble | Non-linear modeling of Vis & IR spectra | R | IR, Vis | 2023-04-19 |
| rNMR (pub) | Visualization of 1D & 2D NMR | R | NMR (nD) | 2015-02-08 |
| Rnmr1D (pub) | 1D NMR processing for metabolomics | R | NMR (1D) | 2023-07-26 |
| sabarsi | Workflow for processing surface enhanced Raman spectra (SERS) | R | Raman | 2023-04-02 |
| seabreeze | Python interface module for Ocean Optics spectrometers. This software is not associated with Ocean Optics. Use it at your own risk. | Python | UV-Vis | 2023-08-16 |
| serrsBayes (pub) | Modeling of surface enhanced Raman spectra (SERS) | R | Raman | 2021-06-27 |
| simplerspec | Spectral processing & modeling | R | MIR, NIR | 2023-07-24 |
| SimulatedLIBS | SimulatedLIBS provides Python class to simulate LIBS spectra with NIST LIBS Database interface. | Python | LIBS | 2023-08-16 |
| simulateIRAS | A python package for simulating Infrared Reflection Absorption Spectroscopy(IRAS) measurements | Python | IR | 2023-05-03 |
| space-classy | classification tool for minor bodies using reflectance spectra and visual albedos | Python | UV-Vis | 2023-08-16 |
| spc-io | SPC file format parser | Python | Data Sharing | 2023-03-14 |
| SPCSpectra | Module for working with .SPC spectra | Julia | Data Sharing | 2022-07-14 |
| SPCViewer | SPCViewer (fka. BluEPRint) is a versatile Tool for NMR, EPR and UV/Vis Spectroscopy | C# | NMR, EPR, UV-Vis | 2023-08-15 |
| speaq (pub) | NMR data processing | R | NMR (nD) | 2022-05-22 |
| specio | I/O spectroscopic files | Python | Any | 2023-06-25 |
| specmine | General spectroscopic data handling | R | Any | 2021-09-20 |
| specreduce | Reduce & calibrate spectroscopic data | Python | IR, UV-Vis | 2023-08-08 |
| spectacles | Storing, manipulation & analysis of spectroscopic data sets | R | Any | 2023-07-06 |
| spectra | Library for UV, IR, 1D & 2D NMR | Python | Any | 2020-09-08 |
| Spectra | Treatment of spectra (Raman, infrared, XAS, NMR) data | Julia | Any | 2021-03-24 |
| spectra-formatter | Tool to write out NMR data for publication summaries | html | NMR (1D) | 2019-02-10 |
| Spectra.jl | Spectra.jl aims at helping treatment of spectral (Raman, Infrared, XAS, NMR) data under the Julia language | Julia | Any | 2021-03-24 |
| SpectraFP | A package to perform fingerprints from spectroscopy datas. | Python | Any | 2023-07-05 |
| spectrai | spectrai: a deep learning framework for spectral data. | Python | Any | 2022-09-12 |
| Spectral-Anomaly-Checker | Simple tool to find out what anomalous peaks in XRF spectra could be, or what could be interfering with the detection of your element of interest. Reports which sum peaks, escape peaks, and fluorescence lines are closest to a given energy or element. Requires pandas library. | Python | XRF | 2023-06-01 |
| spectralAnalysis | Exploratory data analysis of 1D spectra | R | Any | 2023-01-10 |
| spectramap | Hyperspectral package for spectroscopists | Python | Raman | 2023-02-24 |
| spectrapepper | A Python package to simplify & accelerate analysis of spectroscopy data | Python | Any | 2023-07-26 |
| SpectroChemPy | General spectroscopic data handling | Python | Any | 2023-08-16 |
| spectroscopy | Spectroscopic data processing | Python | IR, Raman | 2022-03-27 |
| SpectroscoPyx | Atomic/Plasma spectroscopy | Python | UV-Vis | 2021-05-28 |
| specutils | Toolbox for astronomical spectroscopic data | Python | UV-Vis | 2023-08-09 |
| speview | Program to display binary SPE files containing Raman spectra | Python | Data Sharing (Raman) | 2017-07-05 |
| spike | FT-spectroscopy processing | Python | NMR | 2023-07-03 |
| spike-py | The SPIKE program. A collaborative development for a FT-spectroscopy processing program | Python | NMR (1D, 2D) | 2023-07-03 |
| SRPAstro | Astronomical Data Analysis Tools | Python | NIR | 2023-05-23 |
| SRPAstro.FITS | Tools for handling FITS files under SRP | Python | NIR | 2023-05-21 |
| SRPAstro.GW | Tools for handling GW EM transient search under SRP | Python | NIR | 2019-08-25 |
| SRPAstro.REM | Tools for the REM telescope under SRP | Python | NIR | 2023-05-18 |
| SRPAstro.STATS | Statistical tools under SRP | Python | NIR | 2022-05-09 |
| SRPAstro.TNG | Tools for the TNG telescope under SRP | Python | NIR | 2021-05-11 |
| ssNAKE (pub) | SS NMR processing & fitting | Python | NMR (SS) | 2023-07-22 |
| tameNMR | 1H NMR metabolomics | R | NMR (1D) | 2021-09-02 |
| thorondor (pub) | XANES package using jupyter widgets | Python | XAS | 2022-07-18 |
| TIMP (pub) | Time-resolved spectroscopy | R | Time Series | 2023-02-09 |
| trEPR | Time-resolved EPR spectroscopy | Python | Any | 2023-07-15 |
| uavgeo | UAV image processing library | Python | NIR | 2023-08-07 |
| unmixR | Unmixing of hyperspectral data sets | R | Any | 2023-07-10 |
| uvvispy | Package for handling optical absorption data | Python | UV-Vis | 2021-07-14 |
| uvvistauc | Optical band gap plots for semiconductors | R | UV-Vis | 2023-03-24 |
| Vespucci (pub) | Tools for spectroscopic data analysis & imaging | C++ | Raman | 2020-02-17 |
| waves | General spectroscopic data handling | R | Any | 2023-07-30 |
| web_geochemistry | Shiny app for visualizing XRF & NAA geochemistry concentrations | R | XRF | 2021-04-28 |
| wobble (pub) | Analysis of stellar spectra time series | Python | Time Series | 2022-12-08 |
| WrightTools (pub) | Toolbox for coherent multidimensional spectroscopy | Python | Raman | 2023-08-09 |
| xanespy | Tools for analyzing X-ray absorbance spectroscopy data | Python | XAS | 2023-07-07 |
| xcal_raman | Module for x-axis calibration of Raman spectrometers | Python | Raman | 2014-08-07 |
| XL-e (pub) | Simulate photoelectron spectra driven by laser pulses | Fortran | PES | 2015-10-29 |
| xmimsim | Toolkit for making & processing X-ray fluoresence simulations via XMI-MSIM | Python | XRF | 2019-08-30 |
| xrf_filetools | XRF file tools | Go | Data Sharing (XRF) | 2018-05-02 |
| xrf_parser | Parse files from handheld XRF spectrometers | Python | Data Sharing (XRF) | 2019-07-21 |
| xyza2pipe | File conversion for NMR data formats | C | Data Sharing (NMR nD) | 2021-02-24 |
Additions or corrections? Please file an issue with the necessary information or submit a pull request at the repo.
Status Column:
The status column in the table gives the date of the most recent:
- commit to a repository,
- activity on an issue filed in a repository,
- web site update, or
- submission to an archival network such as CRAN or PyPI
as a proxy for regular maintenance. Keep in mind that some software is fairly mature and thus an older status date does not necessarily mean the software is not maintained. Follow the links to the websites for more details.
The status date is found by automatic checking of sites with valid links. Commits and issues are only checked for Github sites, via the Github API. Web site updates are found using a simple search for common date formats and may be inaccurate. Keep in mind the most recent activity may be on any branch in a repo, and may be newer than any official releases.1
Abbreviations & Terms:
- CRAN: Comprehensive R Archival Network
- EDA: Exploratory data analysis (unsupervised chemometrics)
- Focus: The type of spectroscopy the software is focused on. Keep in mind that software designed with a given spectroscopy in mind may still work with other types of spectroscopic data.
- Language: Most software is built on several languages. In the table, “lang” refers to the primary language used to create the software.
- PyPI: Python Package Index
- Python: Multipurpose programming language details
- R: A software environment for statistical computing and graphics details, platforms
We made 466 inquiries to Github to produce this report.↩︎