Card

    The card contains the:

    • Submission details

    • Menu items:

      • Registration button

      • More actions

      • Registration options

    Submission details (non-editable)

    images/download/attachments/1803148/card.png
    Detailed card of a submission with its fused image and the menu items

    The submission details are:

    Source

    Created on

    Created by

    Submitter

    Calculated molweight

    Molecular formula

    Library

    "Created by" on the Submission correction page refers to the user who actually started the autoregistration procedure, which failed, resulting in a submission in the Staging area. He is not necessarily the user who will actually register the submission from the Staging area. Example case It is possible that a structure prepared by "chemist1" was sent to the Registry by "user2". If the submission is not autoregistered, it will fall to the Staging area. In this case, on the Submission correction page the Submitter is: "chemist1" and the Created by is: "user2".

    In the Staging area the submission is picked up by "reg3", who will be register it successfully. On the Details and Search pages, the Created by fields will be populated with "reg3".

    Menu items

    Registration button

    Start registration process from the Submission page

    More actions

    More actions consists of:

    Save

    On the Submission page, prior to registration, we have the opportunity to save a submission, that was modified. E.g. we can change the structure, even several times, and after each change we can store (save) the submission (but not register it). A saved submission will have a "SavedSubmission" status in the Staging area or Submission page.

    Restore

    If the record is not yet registered (e.g. the previous user did not complete/register the record), and there are available several saved changes for the given submission, a previous version of the submission can be restored. When clicking on the [Restore] button, a [Restore submission window] appears, containing all available versions of the current submission. The window has two columns. On the left side, the "current state" of the submission is displayed (not necessarily the last saved one), whereas on the right side a "history" list of the saved previous versions is displayed. The window contains information about the LnbRef, Modification date and Opened by. After choosing a state, we can restore it, by simply clicking on the [Restore] button located in the bottom right side of the restore submission window.

    Assign submission to user

    A window is opened, where a user can be selected, who the selected submission will be allocated to.

    Unlock submission

    By choosing this option, the opened submission will be released, it will be possible to be freely edited (i.e. without warning messages) by any other user.

    Register lot

    It is possible to register a new lot under a given version (CN) without supplying the structure and/or CST and optionally salts/solvates. In order to do this, only external IDs (LnbRef, lot ID, if needed) and source fields have to be supplied, then the [Register with CN] option should be clicked and in the appearing Registering structure window the desired compound number (CN) should be entered. Next to the mandatory fields, additional data (e.g. Purity, QC, Project etc.) can also be supplied, which will be saved as lot level additional data. The Project name, supplied for the lot, will be inherited by the version and the parent too. Stereochemistry and Geometric isomerism data are not stored.

    Registration options

    Registration options contain a set of flags (yes/no options) used for modifying the process of the registration.

    Registration options are configured in a source dependent way through server side configuration files, but can also be modified e.g. within an individual manual registration. During the process of registration a certain set of business rules/checks dealing with the input structures can be defined as a list of structure checker and structure fixer pairs.

    The Registration options are:

    • Analyze Salt/Solvate Fragment

    • Register New Lots

    • Register New Versions

    • Register 2D Parent Matches

    • Register Tautomer Parent Matches

    • Register 2D Tautomer Parent Matches

    • Register Restricted matches

    • Perform Quality Checks

    • Autoregister dictionary CSTs

    • Calculate stereo comments