BATCH UPLOAD TUTORIAL
From QSPR Wiki
This tutorial demonstrates steps required to upload data on Melting Point property from article by Reichenberg et al. The data on melting points can be found in Table 3. The molecules, names and their InChi are described in Table 4 of this article.
- goto Property Browser and click on BATCH UPLOAD
- download sample file.
- delete all data in this file (rows 2-21)
- introduce Melting Point temperatures, as well as position of all records in the article (all of them are in Table 3, p. 5). In this article the Melting Points are indicated in Kelvin. The default unit is Celsius (this can be seen by clicking on the Melting Point property in the Property Browser. Thus, we need to enter "Kelvin" in the UNIT column.
- Since the authors did not indicate what was the source of data for melting points, we should leave EXPERIMENTAL column in Excel file empty.
- Indicate PubMed Id (or its QID in the QSPR database, it can be found in Article Browser) of this article in the ARTICLEID column.
The file is ready and you can get it from this location. Upload it and inspect results. The molecule structures will be fetched by names from PubChem automatically.