How to set up a ChemSpider search in UNIFI? - WKB76854

OBJECTIVE or GOAL

Search with ChemSpider within an analysis.

ENVIRONMENT

• UNIFI

PROCEDURE

1. In an opened Analysis, navigate to the Review pane.
2. Highlight compounds of interest and then right-click to select Elucidate and open the Elucidation Toolset, or go to the Tools menu and select the Elucidation Toolset choice. (See the example image below, which shows the Elucidation Toolset as the last option in the Tools menu.)
3. Select the ChemSpider option; from here, set up your libraries and parameters. (See the example below.)

ADDITIONAL INFORMATION

Some initial recommendations are as follows: On the Discovery tab, set the i-Fit Confidence to 0, because this divides the I-Fit score by the number of hits you have (if you have a lot of hits, you will have a low score regardless if it is a good hit). Set the Elemental Composition by clearing the automatic elemental section. Then, using the Select Elements button, access the periodic table and set elements as desired. On the ChemSpider tab, add all libraries to be searched. Leaving the parameters on the Fragmentation tab at their defaults is often sufficient.

Note: Up to 500 compounds at one time can be searched with the elucidation tool.