Creat a new ion object

Jesper Jacobsson
17 steps
4 minutes

Nomad-Lab

Navigate to <https://nomad-lab.eu/prod/v1/staging/gui/about/information>

Go to Publish in the upper left corner. Then Click "Uploads" If you are promted to login or register, please do so

Click "Create a new upload"

Give a name to your upload. This could be aneything

Click "save" to save your upload with the new name

Click "Create from schema" to create a new entry in this upload

Give a name to your entry. This is ideally the abbreviation of the ion. We will here call this MA-tutorial

Make sure that "Built-in schema" is marked. Then select a schema from the drop down menu. We will here select "Perovskite A Ion", which is found under the heading "Perovskite composition"

Click "Create"

You are now landing on a page that looks like this. If you get away from this view, you can find it again by going to data in the horizontal top menue, and there press data on the vertical menue. This is where you will enter data for your new ion

There are several ways data can be entered. If you know all data, you can enter it manually. However, if the ion is precent in the PubChem database (<https://pubchem.ncbi.nlm.nih.gov/>) the easiest way is to go to the subsection "pure substance" which is marked as blue in the figure. You then get a new set of data fields to the right. This section is connected to the PubChem database. If you provide one of the following: smile, cas-number, inchi, inki-key, or pub-chem ID, you can press the save icon (upper right corner) and the rest of the data should be populated automatically. Please check that data for the right ion has been fetched before you move on to the next stage.

This is the save icon in the upper right corner

You can now move your attention back to the data fields to the left. The top field is for the abbreviation of the ion. This will be used when searching for the ion later. The remaining fields for the ion is not pupulated automatically. The easiest way to pupulate them is to manually coppy over the data from the pure substance fields pupulated from PubChem

There are also four data fields starting with "source_compound" With the source compound, we refeer to the neutral or parent source compound of the ion. The source compound can vary and is thus not unique, but having data for a neutral source compound solves several problems. It deals with the ambiguity of the charge for diamines, which can be either +1 or +2, CAS numbers are more often defined for source compounds than for their ions, and it provides an entry point to what often is a commercially available starting material in the synthesis. The best way to fill in this data is to go to the subsection "source_compound" that is under "pure_substance". This data can be filed in in the same way as described abowe.

Make sure to save when you have entered all data.

To check if everything looks correct, you can go to the overview section

From the overview section, you see the data you have entered.