Software
MNova – Multivendor software suite designed for combined NMR, LC/GC/MS and Electronic & Vibrational Spectroscopic techniques. Compatible with Windows, Mac and Linux OS. License is required.
Bruker Topspin – Bruker offers their NMR software for processing free to academic users. You must register with Bruker to download. Compatible with Windows and Mac OS.
Spectragryph – Optical spectroscopy processing software for UV-VIS, NIR, FTIR, Raman, fluorescence, LIBS, XRF data. Capable of opening multiple vendors and file formats. Free for private and academic use. Compatible with Windows. Could be run on Mac or Linux using a Windows virtual box or emulator such as Wine/WineBottler.
OpenChrom – Open source software for chromatography, spectrometry and spectroscopy. Data from different systems can be imported and analyzed, hence it’s a vendor independent software. It runs under Windows, Mac and Linux OS.
Useful Resources
Integrated Spectral database System of Organic Compounds
– Database of spectra for 20 000 compounds. The spectra include mass spectrometry, 1H NMR, 13C NMR, ESR, IR and Raman.
NMR Spectroscopy Links
Chemical shift list of NMR solvents and trace impurities
– CIL NMR Solvent Data Chart
– Fulmer et al. Organometallics 2010, 29, 2176 [Article and Supporting Info]
Online NMR Spectrum Predictor – Dr. Luc Patiny of École Polytechnique Fédérale de Lausanne created a website that allows NMR users to draw/input a chemical structure and predict its 1H, 13C, COSY, and HSQC/HMBC spectra.
Chemical Shift Database – Prof. Hans J. Reich from the University of Wisconsin has compiled a vast list of 1H, 13C, 19F, 31P and 77Se chemical shifts and couplings.
19F NMR Database – The Vicic Lab at Lehigh University is compiling a global 19F NMR database for organic and inorganic compounds showing chemical shifts, splittings, and coupling constants with references.
EPR Spectroscopy Links
What is EPR? – A concise description of the theory behind EPR spectroscopy. (EPR facility, University of Texas Austin)
EPR Sample Guide – Useful notes to prepare EPR samples (EPR Facility, Caltech) NOTE: we have an X-band CW EPR system.
Mass Spectroscopy Links
SIS Online MS Tools – Series of online tools/utilities including Exact Mass Calculator, Mass Spectrum Simulator and a chart of elements/isotopes with exact mass and abundance percentage. (Scientific Instrument Services)
Common Mass Impurity Peaks – Merck document outline how to avoid and identify contaminants in LCMS. Contains a table listing common mass spectrometry contaminants and their sources.
Optical Spectroscopy Links
Introduction to IR Spectroscopy – Description of IR spectroscopy and table of absorption frequencies of common functional groups. (Prof. William Reusch, Michigan State University)