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October 26, 2007

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Philip Keyes

Sometimes, I am quite hard on the ACD folks for "issues" in their software, but I have to keep things in perspective. I am doing things now that cannot be done elsewhere, which is usually referred to as cutting edge (or perhaps bleeding edge). It does mean that I do have to report "bugs", but the flip side is that, through good communications, I do know when these bugs are fixed. To date I have found some interesting inconsistencies. Some I thought were bugs, some were just process or workflow. The referencing initially seemed to be a "dark regioning" bug, but turned out to be instrument configuration. My favorite turns out to be handling of isopropyl groups in "auto verification", followed by vertically aligned assignment confusion of HSQC peaks wherever overlapping protons of the same chemical shift (nearly) result in two distinct C13 shifts. Some work needs to be done there, but from all indications of communication, it appears that it is being dealt with. In fact, many of the reported "issues" (bugs) were specifically reported to be handled in version 11 ... can't wait to deploy it.

Philip Keyes

Regarding fringe benefits ... I like that title ... but it is difficult to quantify. The key thing there is simplification of workflow. When we find a "false negative" (and to be sure, they occur) the fact thet the data is conveniently loaded with structure in and ACD in an Oracle (and/or .nd8) DB and identification of potential problems noted is a real time saver. We can readily look over the issue and render an evaluation. Where we find that the problem is a result of diversity, i.e. limited or no representation in the internal prediction DB (as opposed to a bug or poor quality spectra), we can rapidly add the pertinant shifts to our training DB by incorporating the asignments, as verified by a spectroscopist, into the training DB. Rest assuered though, that this usually means we end up collecting a full suite of NMR data (HSQC, COSY, NOESY, HMBC etc.) on the training compound to provide certainty. The last thing we need to do is add "bad" data. This generally translates to one or two assignements for new scaffolds per project. Readily manageable. We are now up to 400 proton/HSQC pairs and growing for our verification DB !Best part is ... it is a "free" consequence of this process.

Ryan

Thanks for the great comments Phil.

Keep em' coming!

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