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

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