Spectral Accuracy is a measure of the similarity between the measured
spectra (the entire ions isotope pattern) against that of the theoretical spectrum. However, since the line-shape
of the measured spectrum is unknown, measures of Spectral Accuracy are generally not high enough to provide
a unique formula ID (Figure 2). Cerno’s MassWorks software elegantly addresses this problem by not only
calibrating the mass position of the peak, but by also calibrating the line-shape to a mathematically defined
function. This allows extremely accurate comparisons to be made between measured and theoretical spectra
with Spectral Accuracy values capable of uniquely identifying an unknown ion formula (Figure 3)