From QSPR Wiki
Experimental measurements are the central entities of the OCHEM database. To introduce an experimental measurement, it is necessary to specify the measured property with units of measurement, the compound, the result of the measurement, the source of the data (scientific publication), conditions of the experiment etc.
Experimental measurements can be browsed, filtered and manipulated in Compound Property Browser
Control of data origin
There are several possibilities for data origin. In Compound Property Browser, these possibilities are encoded by color as follows:
- Property records that were experimentally measured in the reported article are marked with the green dot.
- Property records that were (according to the references or assumptions) taken from experimental articles are marked with the yellow dot.
- Property records that were (according to the references or assumptions) taken from experimental articles, but evidences were inferred automatically are marked with the magenta dot.
- Property records origin of which is not yet identified are marked with the red dot.
Control of molecule names
For each name we retrieve a molecule from PubChem (the first molecule found for this name). The name-structure pairs are used to color names of analyzed molecules.
- name is green if structure of analyzed molecule corresponds to the structure of retrieved molecule
- name is brown if molecular structure corresponds without considering stereochemistry of both molecules
- name is red if molecular structure of analyzed and retrieved molecules does not correspond one to another
- finally, name is blue if no molecules were retrieved for this name from pubchem
Of course, PubChem contains some mistakes. Therefore, a registered user can "sign" a name by clicking [v], i.e., he/she validates this link. When doing this he/she just confirms that analyzed structure-molecular pair is a correct one. The names "signed" by users will have a higher priority compared to names retrieved from PubChem. It is also possible to invalidate link structure-name by clicking [i] button.