Chapter 6: Uploading QSAR data

Preparing for upload

QsarDB repository welcomes the contribution of (Q)SAR/QSPR models related with a scientific paper that is either published or accepted for the publication or otherwise well documented and referenced.

The preferred data representation for the QsarDB repository is QsarDB archive format. Please make yourself familiar with QsarDB archive format and with tools that allow you prepare QDB archives. QsarDB also accepts QSAR Model Reporting Format (QMRF) documents as an additional source of model information.

Research groups will receive their own community to manage their collections of models. Each community and collection will be assigned with a persistent HDL identifiers (Handle System) for unique citing.

Please register online and/or contact us via e-mail qsardb@chem.ut.ee and we'll help you to get started.

Upload process

Once you have QDB archive file (or QMRF documents) ready, please Login to your account and click Submissions (under My Account) to start upload process.

Submissions & Workflow tasks

  1. Submissions – Click You may start a new submission
  2. Unfinished submissions – This section appears when you have unfinished submissions. Here you can continue the submission process, remove the unfinished submission(s) or start another submission.
  3. Archived Submissions – List of your completed submissions which have been accepted into QsarDB.

Item submission

  1. Select a collection – Select the collection you wish to submit an item to and click Next
  2. Upload
    • QDB-archive
      • File – Click Choose file and select your upload ready QDB archive file.
      • File Description – Provide a brief description about your archive.
      • If you upload only QDB-archive, click Next. If you want to upload additional files, click Upload file & add another and repeat the above actions.
    • QMRF-document
      • File – Click Choose file and select your QMRF-document (PDF).
      • File Description – Provide a brief description about your QMRF-document.
      • Click Upload file & add another and repeat the above actions to upload QMRF-document in XML format and click Next.
  3. Validate – Validate your archive and click Next. For successful upload, your archive must pass at least Basic level validation. More detailed description about following validation levels can be found here. For QMRF-documents both XML and PDF file must be present.
    • Basic
    • Intermediate
    • Advanced
  4. Describe – Select what kind of publication your archive is based on, add abstract and click Next. Available options are:
    • Article
    • Conference article
    • Book
    • Book chapter
    • Technical report
    • Miscellaneous
    • Unpublished work
  5. Describe – Give more information about your publication. Repository fills this section automatically if it is provided in QDB archive. Check if everything is correct and click Next. Following fields correspond to publication type: Article.
    • Author(s)
    • Title
    • Journal
    • Year
    • Volume
    • Number
    • Pages
    • DOI
  6. Describe – Give more information about your archive. Repository fills this section automatically if it is provided in QDB archive. Check if everything is correct and click Next.
    • QMRF endpoint
    • Species
    • Descriptor calculation software
    • Prediction, training, or validation software
    • Model type
    • QMRF reference
  7. Access – If you want to temporarily limit access to your archive, check out the following options. Otherwise, click Next
    • Privat item – If selected, the item won't be searchable.
    • Embargo until specific date – Insert the first day from which access is allowed. For example, publication date if known.
    • Embargo reason – The reason for the embargo.
  8. CC License – Please add a Creative Commons license to your item. Creative Commons licenses tells people how your work can be used.
  9. Click Complete submission

QMRF data format Toolkit