Quantitative comparison of combined gas chromatographic/mass spectrometric profiles of complex mixtures

The paper describes a method called HISLIB for automatic quantitative comparison of gas chromatographic/mass spectrometric (GC/MS) results obtained on complex mixtures of organic compounds. The method is based on comparing new mixtures to 'historical' libraries of previous results. Co-occurrence of components is determined by matching relative retention indices (RRIs) and mass spectra after background removal and resolution of overlapping GC components. Internal standards are used to quantify the relative concentrations of components. Applications of HISLIB include validation of analytical procedures to isolate complex mixtures; development of historical libraries which might include complete summaries of all past observations, compilations of controls, or any other selected subset of results; improvement of the quality of existing libraries of mass spectral data; and detection of differences in kind and/or amounts of individual components. Limitations of the method are mentioned along with causes of their occurrence.