LabSystemOverview

The Lab Administration System of nmrshiftdb2 serves to facilitate the administration of an NMR service laboratory at a (non‐commercial) research institution and, at the same time, is intended as an interface between NMR database functionalities and lab users.

The approach to combine these functions is based on the local installation of a (protected) version of the database, visible by the additional menu slider “NMR lab administration” which can only be accessed by users registered for the local installation of nmrshiftdb2. By this, it is avoided that users of the otherwise freely accessible open source‐open content database nmrshiftdb2 from outside the specific NMR laboratory can reach possibly sensitive data material. On the other hand, registered members of the installation benefit from access to the complete collection data stored in www.nmrshiftdb.org, additional to locally existent spectra.

There are two types of member accounts for the NMR lab administration system of nmrshiftdb2: One for users that want to submit samples for NMR experiments and that also need access to the spectra server which is integrated in this concept. With this account, one can create an electronic order for the NMR lab (or a spectrometer which operates in automated mode), which contains besides the required sketch of a suggested structure all the necessary information for order processing, like type of spectra, solvent, selection of spectrometer etc. as in a “traditional” sample submission form. The nucleus of each order is a specific “sample I.D.” which makes each sample non‐interchangeable from others and serves as identifier for the software to deal with the spectra produced during the sample processing at the spectrometer. The other type of user account is for NMR staff (and the lab manager), helping them to view and process incoming orders, check processes in automation and at the same time providing a statistics function which can be used for accounting, breaking orders down in lab affiliation, type of experiments, spectrometer etc.

With this, lab users get trained with the fairly straight‐forward functionalities of nmrshiftdb2 and “on the fly” can adopt skills like the use of the software’s excellent shift prediction, structure search or the semi‐ automated assignment of chemical shifts with a known or proposed structure. This leaves only a small step for the actual submission of new, assigned structures into the (local) database ‐ a task, which can be performed either by the lab users themselves (error protection exists in form of a referee system for each submitted structure) or members of NMR staff, to produce their own lab database of local structures.