Open Notebook NMR – another outlier

Here is another unexplained outlier in the first 100 entries. We’d be very grateful if anyone could confirm that it is in error (probably requires reading the original paper).
nmrshiftdb2562-1 (solvent: chloroform)
most of the outliers can be explained by the errors we have already proposed.

This entry was posted in data, nmr, open notebook science. Bookmark the permalink.

3 Responses to Open Notebook NMR – another outlier

  1. Concerning your comment:
    We have so far shared every piece of data and metadata that we feel is fit to publish. Open does not mean “immediate”.
    True that “open” does not mean “immediate” but the term Open Notebook Science does imply that, following the principle of “no insider information”:
    and a recent rant here:
    In other words, if you and your student selectively publish results so that there is a public notebook and a private one, that does not fit with ONS.
    Definitions are a hassle sometimes. But as you have shown with the term “Open Access” we have to keep discussing these issues to make sure all assumptions are explicit.

  2. (1) I am talking only about the sp2-region
    (2) When looking on this single compound the CO’s should be exchanged
    (3) When going back to the article you can see that there are more inconsistencies (at least to me) when comparing this particular compound against the others given there.
    (4) In this article a total number of 10 compounds has been investigated
    (5) This is the disadvantage of taking only one specific compound out of a series of similar compounds – this makes error tracing more complicated
    (6) Redundancy is absolutely necessary for data-checking

  3. A few more problems (didnt check the original literature, just a list FYI)
    (1) http://www.nmrshiftdb.org_M.Gericke_2003-07-29_12:57:28_0838 (O-CH2- at 42.5)
    (2) http://www.nmrshiftdb.org_mainz_2003-06-28_10:43:45_0676 and
    http://www.nmrshiftdb.org_mainz_2003-07-01_09:09:12_0970 inconsistent
    (3) Methylgroups in terminal olefinic doublebonds (like geraniol)
    (cis around 18 / trans around 25ppm)
    Download from May’07 and CSEARCH check applied: 57(!!) entries wrong

Leave a Reply

Your email address will not be published. Required fields are marked *