I am teaching a course on analytical chemistry, and I would like to give my students MS, IR and NMR spectra to practice with.

It would be ideal if they could analyze spectra in a more "realistic" way than looking at photocopies of spectra from SDBS. Ideally we'd get some newish (not 30 years old) spectra in an interface where students could, for instance, integrate NMR peaks and zoom into multiplets, automatically get a list of wavenumbers in IR spectra, maybe even deconvolute mass spectra.

I talked to MestReNova, but we can't afford it.

BioRad's SpectraBase might be the best resource I found so far, but it's not as interactive as I'd like it to be.

There is a nice collection at UCLA specifically for teaching but it's 20 years old, mostly static, and pixelated.

I'd appreciate any pointers to suitable collections of molecular spectra, or to free (or cheap) software for spectral analysis.

  • $\begingroup$ Topspin is free for academic users. I don’t know if your students qualify (as an undergrad in UK, I did). $\endgroup$
    – orthocresol
    Jun 29 '18 at 10:10
  • $\begingroup$ I have Topspin, yes! I wasn't sure if I should dump a fully grown-up software package on people who just learned what a chemical shift is - there's a bit of a learning curve - but maybe it's not wrong to show them the tools that they'll use in the real world. $\endgroup$
    – Martin
    Jun 29 '18 at 10:16
  • $\begingroup$ Oh, yeah. I certainly agree. It’s hardly the... easiest piece of software to use. To be honest most people I know use Mnova. I’m the only person in my group who uses topspin... I just brought it up because it was free, of course. $\endgroup$
    – orthocresol
    Jun 29 '18 at 12:20
  • $\begingroup$ TopSpin has a full set of example data (I think about 10 examples of structure elucidation) with 1H, 13C, COSY, HMBC, HSQC etc. It might not be as easy to use as MNova, but it does actually force your students to understand whats going on $\endgroup$
    – NotEvans.
    Jun 29 '18 at 13:47
  • $\begingroup$ Thanks guys! Topspin example data: my course won't go beyond 1D. My academic Topspin came with a 1H 1D of cyclosporin - not a beginners' molecule. Is there more? Any suggestions for IR, MS? $\endgroup$
    – Martin
    Jun 30 '18 at 6:15

An elder way would be the via book examples, like «Organic Structures from Spectra» by Field, Sternhell, Kalman, with dozens and dozens of combined exercises in a format like the following:

enter image description here

and currently available in the 5th edition by Wiley (e.g., here). There is a related project of «Interactive Spectroscopy Problems» by the University of Calgary (here), too.

German VCH published years ago Peter Bigler's training course «NMR-Spectroscopy: Processing Strategies» (e.g., here) including a CD full of 1D and 2D NMR data, which comes close to your aim of interactive sessions to process fids till the plot. Bruker's WIN-NMR included is old (think Windows 95 era, could be still 16bit), but the experiment-based NMR data should still be processed by current software.

Almost forgotton: NIST webbook chemistry has for many compounds which may qualify as «easy» IR, UV (condensed phase) and mass spectra, too. While not aiming to be a teaching set, there are options to download the spectra not only as picture, but equally in the JCAMP-DX format to process, e.g., benzaldehyde.


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