Mixture type

A compound or a known mixture of compounds can be searched and matched by IsoGlyph. If the experimental spectrum contains a two overlapping theoretical spectra, attempts to match them individually may fail. In that case, IsoGlyph can iteratively match a binary mixture with overlapping spectra and solve for the composition. A known mixture can be searched by selecting the ‘search mixture’ tab. In that mode, the number of lines can be adjusted so that there are one or more compounds in the mixture. A chemical formula, fraction, and charge need to be provided for each compound in the mixture. A single theoretical spectrum will be produced by superimposing theoretical spectra of mixture components. A binary mixture with overlapping spectra can be searched by selecting the ‘solve mixture tab’. In that mode, the number of compound lines is fixed at two. A fraction needs to be provided only for the first line and will serve as the initial guess for the solver. The fraction must be between 0 and 1. After a search is performed, the initial guess entered in the ‘fraction’ field will be replaced by the solution that the solver converged on.