Sunday, January 14, 2007

CML and Reaction Monitoring

Egon's quick follow-up on my previous post about automating the analysis of our NMR monitoring spectra is prompting me to get more specific.

Here is a file that contains the 4 and 13 minute H NMR scans after mixing veratraldehyde and 5-methylfurfurylamine in methanol-d4 (EXP046). The CML was generated using JSpecView and just appended. In lieu of a better solution I have put the time information in the title. For example, EXP046A004min and EXP046A013min. We can use VBA in Excel to start crunching numbers with that.

If there is a better way to express "4 minutes after mixing these 2 compounds" then I would like to adopt it to make our reactions as semantically rich and as universally usable as possible. Egon suggested CMLReact would be useful but we need a little help to get started on the right track.

Peter, any advice?

Tags
InChI=1/C6H9NO/c1-5-2-3-6(4-7)8-5/h2-3H,4,7H2,1H3
5-methylfurfurylamine
InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
veratraldehyde

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