Ryan blogged in Archive This\nabout some advices from ACD on how to store spectra in your electronic lab notebook.
\n\nThis reminded me of a discussion I had with with Colin \nwhen he was at the CUBIC, which was about experimental sections. I proposed that the InChI should have a\nprominent place in the experimental section. An important argument for this is that it allows well-defined atom numbering to be used when\nwriting down the NMR bits in that section: the InChI gives a unique numbering, so that the numbering used in the experimental section\nbecomes author neutral. Because the InChI puts the carbons up front, the 13C NMR details get numbers from 1-13, or whatever\nthe carbon count is. For proton NMR it is not difficult either, they are simply numbered according to the heavy atom to which they are\nattached. For situations where two hydrogens attached to the same heavy atom have different shifts, then a and b can still be used.\nThe numbers are easily added to 2D diagrams anyway.
\n\nIf software vendors (e.g. ACD and Bioclipse) and publishers (e.g. ACS,\nRSC, Chemistry Central) could adopt this\nproposal, then experimental sections immediately are better machine parsable and ready for automatic processing, such as discussed in\nmy blog item Chemical Archeology: OSCAR3 to NMRShiftDB.org \nand by Christoph at the ACS meeting, available as\nPDF and this 18MB\nMP3.
\n\nEven better is to use CML for this, or CMLSpect to be precise (paper is accepted,\nand should appear soon). This XML-based language allows the full semantic markup of all the experimental details and all the interesting\nassignments you want to archive. I would like to challenge ACD to follow Bioclipse’s lead and provide export as CMLSpect for spectral\nassignments and markup of experimental details, in addition to the PDF in whatever format they prefer. Cheers for the work by Tobias\nand Stefan on spectrum support in Bioclipse!
", "summary": "Ryan blogged in Archive This about some advices from ACD on how to store spectra in your electronic lab notebook.", "date_published": "2007-06-22T00:00:00+00:00", "date_modified": "2025-07-30T00:00:00+00:00", "tags": ["cml","inchi","nmr"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }