CDD Vault Update (July 2021 [#2]): Solvent Workflow and New ELN API Endpoints

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July 26, 2021

Solvent Workflow within the CDD Vault ELN Reaction Stoichiometry Table

Solvents are now handled explicitly within the CDD Vault ELN stoichiometry table with the addition of a new “add solvent” feature. When editing a stoichiometry table, there is a new option to “add solvent”.

To start, click “add solvent” and a new Solvent row is added to the stoichiometry table. Users should click the “required” link next to Solvent, type a solvent name to filter or expand the drop-down, and select one of the predefined solvents.

Once selected, the following properties will be automatically populated:

  • Density
  • Boiling point
  • CAS number
  • Molecular weight
  • Formula weight

You can also enter solvents that are not in the list. In this case, you will need to provide the additional property information.

Next, users should enter a Mass and/or Volume. This will trigger the other values to automatically calculate when possible, such as reaction molarity.

Making any single reagent into a solution works the same way, simply click the “make solution” link for a given component. For solutions, you can easily specify the concentration of the solute.

Bonus Stoichiometry Table Enhancement!

URLs are now fully supported in the stoichiometry table Comments section. Links will be automatically recognized and displayed as active links, and users can use markdown format to mask urls using this syntax: [label](URL). The Comments field has been moved below the numerical properties when in View mode.

ELN Endpoints for Creating and Populating ELN Entries

The API can now be used to create new CDD Vault ELN entries, populate the ELN fields for the new entry, and attach files to existing ELN entries.

There is a new POST ELN Entries API call that will create a new ELN entry within the CDD Vault ELN.

    POST /api/v1/vaults/<vault_id>/eln/entries

To use this POST ELN Entries call, you must submit JSON to indicate the Title of the entry, the Project where the entry will be created, and any values for the ELN data fields that are to be populated.

    {
      "title":”New ELN Entry”,
      "project": "Internal Data",
      "Eln_fields”: {
           “Institute”:”Graceland Labs”,
           “PI”:”Elvis Presley”,
           “Submission Date”,”2021/07/15”}
    }

Once an ELN Entry exists, the POST Files API call can be used to add file attachments to the existing ELN entry. A new resource_class=eln parameter was added to allow the posting of files into an ELN Entry.
This example curl command demonstrates the use of the POST Files API call to attach a file to an ELN entry:

    curl -H "X-CDD-Token:$TOKEN" -X POST --form "[email protected]:\files\" --form "resource_class=eln_entry" --form "resource_id=" "https://app.collaborativedrug.com/api/v1/vaults//files"

The above curl command would return this result:

    {
       "id": "1473698520"
       "name": ""
    }