Since many people appear to be searching the site for spectroscopy applications I thought I’d compile a list. Remember that many of the more expensive applications have free/cheap education or student versions.
| Application | Price | Link | Notes | Updated |
| iNMR6.4 | €300 | http://www.inmr.net/ | Several licensing options, specifically written for MacOSX, with spotlight and quicklook plugins. Now linked to DOSY toolbox | 01/07/2021 |
| iNMR Reader | €30 | http://www.inmr.net/ | Similar to iNMR without “save” option | 25/10/2007 |
| ARIA2 | $0 | http://aria.pasteur.fr | (Ambiguous Restraints for Iterative Assignment) is a software for automated NOE assignment and NMR structure calculatio | 25/05/2017 |
| INSENISITIVE | $0 | https://sourceforge.net/projects/insensitive/ | Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) | 10/08/18 |
| NMRpipe | $0 | http://spin.niddk.nih.gov/bax/software/NMRPipe/ | NMRPipe is a collection of UNIX-based programs for multidimensional spectral processing and analysis | 25/10/2007 |
| NMRpipe | $0 | http://spin.niddk.nih.gov/bax/software/NMRPipe/ | NMRPipe is a collection of UNIX-based programs for multidimensional spectral processing and analysis | 25/10/2007 |
| NMRViewJ | $0, paid support | http://www.onemoonscientific.com/nmrview/ | NMRView is a program for the visualization and analysis of NMR datasets | 25/10/2007 |
| NMRnotebook | €700 | http://www.nmrtec.com | NMRnotebook is especially designed for chemists, biochemists and spectroscopists dealing with NMR.It allows you to perform state of the art 1D and 2D NMR data processing by just a few mouse clicks | 25/10/2007 |
| Mnova | €1175 | http://www.mestrec.com/ | Several licensing options, NMR processing, analysis and simulation | 25/10/2007 |
| Mnova Lite | €490 | http://www.mestrec.com/ | 1D processing only | 29/04/2009 |
| Chenomx | ?? | http://www.chenomx.com/products/ | Free Evaluation, NMR processing, analysis and simulation | 12/01/2008 |
| mMass | $0 | http://www.mmass.org/ | Open source Mass Spectrometry Tool. | 02/04/2008 |
| Peacock | ?? | http://www.johankool.nl/software/peacock/ | Used to interpret gas-chromatography/mass-spectrometry (GC/MS) data files. | 02/04/2008 |
| CNMRazor | $0 | http://www.cnmrazor.com/ | 13C virtual spectrometer. | 10/06/2008 |
| HNMRazor | $0 | http://www.hnmrazor.com/ | 1H virtual spectrometer. | 10/06/2008 |
| Sweet J | $0 | http://www.inmr.net/sweetj.html/ | A Desktop Calculator for the Karplus Equation. | 1/04/2009 |
| CARA | $0 | http://www.nmr.ch/ | NMR spectra and computer aided resonance assignment | 26/04/2009 |
| MSpin | $700 | http://www.mestrec.com/index.php?idp=2&i18n=1 | Compute Scalar Coupling Constants, NOE intensities and Residual Dipolar Coupling Constants | 29/04/2009 |
| CcpNmr Suite | $0 | http://www.ccpn.ac.uk/ccpn/software/ccpnmr-suite/ | A series of programs for macromolecular NMR spectroscopy | 01/04/2010 |
| NPK | $0 | http://abcis.cbs.cnrs.fr/NPK/index.html | NMR processing program | 01/04/2010 |
| MassXpert | $0 | http://www.massxpert.org/wiki/ | Mass Spec program | 12/07/2011 |
| Mzmine | $0 | https://github.com/mzmine | Open-source Mass Spec | 08/02/2023 |
| xhromatogram | $0 | http://www.mt-se.com/xhr_1.html | Mass Spec and chromatograpy data viewer | 17/04/2010 |
| NMRShiftDB | $0 | http://nmrshiftdb.nmr.uni-koeln.de/ | Free NMR shift database | 25/04/2011 |
| OpenChrom | $0 | http://www.openchrom.net/main/content/index.php | software for chromatography and mass spectrometry | 06/06/2012 |
| Maltcms | $0 | http://maltcms.sourceforge.net/home/index.html | Modular Application Toolkit for Chromatography Mass-Spectrometry | 01/07/2012 |
| pycifrw | $0 | https://bitbucket.org/jamesrhester/pycifrw/wiki/Home | MPyCIFRW provides support for reading and writing CIF (Crystallographic Information Framework) files using Python | 22/10/2012 |
| MassXpert | $0 | http://www.massxpert.org/wiki/ | Mass Spec program | 12/07/2011 |
| Accept-NMR | $0 | http://mcdermott.chem.columbia.edu/software/ | Predict Protein NMR spectra, and specifically the positions of intermolecular contact cross-peaks, based on the contacts predicted and chemical shift table | 6/04/2013 |
| rNMR | $0 | http://rnmr.nmrfam.wisc.edu | rNMR is an add-on package developed for R | 21/03/2014 |
| CASA | $0 | http://eos.univ-reims.fr/LSD//JmnSoft/CASA/ | Assign 13C to carbon atoms in structure | 09/05/2014 |
| LSD | $0 | http://eos.univ-reims.fr/LSD/index_ENG.html | Find all possible molecular structures of an organic compound that are compatible with its spectroscopic data | 09/05/2014 |
| Topspin | $0 for education | https://www.bruker.com/nc/service/support-upgrades/software-downloads/nmr/free-topspin-processing.html | NMR processing package from Bruker | 09/05/2014 |
| r-maldiquant | $0 | https://anaconda.org/bioconda/r-maldiquant | A complete analysis pipeline for matrix-assisted laser desorption/ionization-time-of-flight (MALDI-TOF) | 05/12/2017 |
| Colvistec | $? | https://www.colvistec.de | Inline UV-Vis spectroscopy-based hardware & software solutions | 04/06/2018 |
| PythoMS | $0 | https://github.com/larsyunker/PythoMS | PythoMS: A Python framework for analysis of mass spectrometric data | 30/10/2018 |
| isicle | $0 | https://github.com/pnnl/isicle | NMR chemical shift calculations | 05/11/2018 |
There are also an increasing number of spectroscopy application available for mobile devices.
You might also be interested in the NMRwiki. NMRWiki.ORG was started on Nov 8th 2007; it is and will remain public property of NMR, ESR and MRI professionals and users. At this time NMRWiki.ORG is not affiliated with any official organization, but it is a private volunteer effort. The goal of this site is to provide a collaborative informational resource to Spectroscopists, Chemists, Biologists and others using magnetic resonance techniques. Access to the content is and will remain free of charge to anyone.