Spectroscopy
 

H. Lohninger
Spectral Data Bases and Interpretation Systems

 Tools for the Processing  of Spectra
 

Tools for processing spectra are many and cover all major aspects of data processing ranging from data format conversion tools to quality check tools.

The following list of spectroscopic tools gives an overview of tools which support the work of spectroscopists. This list is just at the beginning and will be extended in the near future. If you know of some tool not contained in the list, please let me know.
 

Name of Product / Link  short description
ACD NMR Viewer Viewer for NMR data. This new program allows the import and display of JCAMP-DX, Varian FIDs and phasefiles, Bruker FIDs and 1r  files, NUTs format files, Galactic SPC format and ACS/ESP files.
BenchTop/PBM BenchTop/PBM is the Mass Spectrometry search system featuring 275,000 reference mass spectra, and the sub-second Probability Based Matching algorithm.
Chemscape Chime Software A free viewer for molecular structures, capable to display spectra in JCMP/DX format.
CSEARCH Online CSEARCH: NMR spectrum estimation is based on the HOSE-Code developed by Wolfgang Bremser in the late 70's (Anal. Chim. Acta, 103(1978), 355-365) and can be accessed via an e-mail based server-system.
13C 80000 spectra
31P 6000 spectra
15N 5000 spectra
19F 5000 spectra
11B 9000 spectra
O17 5000 spectra
FDM Electronic Handbook of FTIR Spectra Library search for FTIR spectra and software for the desktop.
gNMR Simulation of molecules with up to 12 inequivalent spin systems
Galactic Spectra Online Spectra Online is a free searchable database containing over 6,000 spectra of IR, MS, NMR (proton, carbon and other nuclei), UV/VIS and NIR spectra. The database can be searched by compound/material name, CAS number, Molecular formula and other physical properties.  Users can view the spectra in their browser or download them in SPC format.
GRAMS/32 Generic spectroscopy software with a lot of algorithms built in. 
Instrument Data File Compatibility Import and conversion filters for all major data formats
IR SearchMaster search software for infra red spectra
IsoPro Isotope simulator for Windows
MassLib MassLib not only contains lots of MS spectra, but is the leading system for interpretation of spectra
Molecular Weight Calculator The Molecular Weight Calculator calculates a molecule's molecular weight (or formula weight), and the molecule's percent composition, displaying the results for up to seven compounds simultaneously.
MS Lab To assist in the structural understanding of glycoproteins and the interpretation of their complex mass spectra, we are developing a software package named “MS Lab”
MSLIB An MSDOS-based program system for the handling and processing of mass spectral data. MSLIB provides a convenient graphical user interface and allows the administration of mass spectral data and related substance specific information, including chemical structures. MSLIB both provides tools for importing and editing the data and for searching in the data bases, including a spectral search and a structure similarity search. 
NUTS   NMR processing software Toolbox for processing and displaying NMR data 
Potsdam University Spectroscopic Tools ONLINE wizzard to support the interpretation of IR, MS, and NMR spectra
SpecTool SpecTool is a Hypermedia application containing reference data, reference spectra and computational tools for the interpretation of Mass Spectra, NMR- IR- and UV-spectra. 
WSearch This is a Windows program that can read KRATOS DS90 files, HP Chemstation files, Finnigan ITS40 files and Varian Saturn files.