A few days ago I blogged about the removal of the NMR predictor link from ChemSpider and committed to follow up with the developers of the algorithm. They are clearly my type of people…they have moved quickly and have already fixed a couple of bugs. If you check my original post above you will see my comments about the NMR spectrum of benzene. Check below for the NMR spectrum now after their bug-fix. Looks fine to me. They commented they have some additional work to do but it looks like we might be reconnecting to the service shortly.

The benefits of having a community test a software product/service like this is that the developers get the feedback and can go to work. Everybody wins. I look forward to their further comments on this blog post but I can say I am impressed with how fast they mobilized to fix this!

Stumble it!

2 Responses to “NMRDB.org NMR Predictor Already Improved”

  1. etamivan says:

    nmr spectrum of etamivan

  2. Luc Patiny says:

    Dear colleagues,

    The web technology has been evolved pretty fast recently and currently java applets are nearly not supported anymore.

    We have therefore rebuild completely nmrdb.org website to work with pure HTML5 code. It is compatible with recent versions of the browsers and preferably with google chrome.

    Based on the prediction tools from Christoph Steinbeck and Joao Aires de Sousa we are now able to provide:

    1H NMR prediction
    13C NMR prediction
    COSY, HSQC and HMBC predictions.

    You may try the all the predictions of ethylbenzene just by using this link:

    http://www.nmrdb.org/service.php?name=all-predictions&smiles=c1ccccc1CC

    Those tools are also very easily linked from other websites and you can find more information on:

    http://www.nmrdb.org/service/

    Best regards,

    Luc

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