Automated Compatibility Tests of the Molecular Formulas or Structures of Organic Compounds with Their Mass Spectra

A new algorithm has been designed to check the compatibility of a mass spectrum with a proposed molecular formula or structure. Peaks are regarded as valid if the corresponding mass agrees with an allowed elemental composition and the required isotope signals are present. In addition, connectivity information is taken into account to some extent. Although reasonable intensity tolerances are applied, numerous errors are normally found in databases, in most cases due to missing or inadequate isotope signals. Besides database checks, the program can also be used to automatically detect spectra that contradict the proposed molecular formula, e.g., in combinatorial analysis.