方案详情

　　Determine the actual line shape of the monoisotope line, that is, the true instrument function

　　Transform the actual instrument line function into a mathematically defined function, e.g. , a perfect Gaussian

　　Reapply this transformation to the higher A+1, A+2, … isotope lines (fine structures)

　　Compute theoretical mass spec for each candidate on the elemental composition “hit” list derived from mass accuracy, double bond equivalents, and other parameters

　　Compare each theoretical mass spec to the peak shape calibrated actual MS data – Fitting Residual (RMSE) & Spectral Accuracy

　　Combine the information on mass error (magnitude and sign) with RMSE or Spectral Accuracy to arrive at correct formula −> self-Calibrated Line shape Isotope Profile Search (sCLIPS)