Chemicals Dashboard Help: Advanced Search

Advanced Search capabilities presently support mass spectrometry at this point with mass and formula searching. For an overview of capabilities, we recommend you watch this short video.

Mass Search - is selected by default. This search searches the monoisotopic masses listed in the intrinsic properties field for each chemical. The search is based on the neutral molecule. It is possible to select various adducts and losses.

Molecular Formula Search - searches are based on inputting the elements according to Hill Formula convention. A list of formulae in Hill system order is arranged alphabetical with single-letter elements coming before two-letter symbols when the symbols begin with the same letter (so "B" comes before "Be", which comes before "Br"). The following formulae are written using the Hill system, and listed in Hill order: 1) BrI 2) CCl4 3) CH3I 4) C2H5Br 5) H2O4S

Generate Molecular Formula(e) - Using a mass (and associated range in Daltons or ppm), molecular formulae are generated and then searched against the database to retrieve chemicals of interest. The elements used in the formula generation are CHNOPS by default but halogens and other elements can be included and their ranges defined using the option settings.