How to create an ion library from the Analyst software

Tools-> Settings -> Optimization Options

Tools->Settings -> Optimization Options

Create a “New “ library and select a starting library e.g “ CompoundLib.mdb”

Create a new library here called “Metabolomics lib”

Select this lib under optimization Options

Add a MS or MS/MS spectrum to an ion library

Right click and select “Add a Record”

Add a MS or MS/MS spectrum to a library (continued) after selecting “Add a record”

The spectra will be automatically pulled in using the mass spec data from the file. Now the user has to type in the formula and the compound name. Type in CAS number if available but is not needed .

Bring in a mol file. They can also be downloaded publically.

After adding the compound to a new ion library Verify a successful compound addition by searching for it. Go to Explore-> library search ->search

In green successfully added

You can add to an existing database by selecting : Explore -> Library search -> list

If you click on “Append MS” you can add a second spectrum. See number of spectra in the last column