Automated data massaging, interpretation, and E-mailing modules for high throughput open access mass spectrometry

Hardware components and software modules were configured to enhance the aut omation, efficiency, and reliability of a commercial open access atmospheri c pressure ionization mass spectrometry (API/MS) system for flow injection analysis. The data massaging module is a versatile package for data manipul ation/reduction which is initialized upon detecting the end of data acquisi tion and can function in parallel during the data acquisition of the next s ample. The data interpretation module compares the ions in the acquired mas s spectrum with the predicted molecular adduct ions in different charge sta tes, as well as the predicted isotopic distributions, possible artifact, po lymer/cluster, byproduct/fragmentation ions, and then uses the results to s core the quality of the spectrum. The e-mailing module transmits the spectr um and interpretation report to the desktop computer of the submitting chem ist where the spectrum can be displayed and the report viewed. A scheme is also presented for the automated interpretation of an API mass spectrum for the determination of the most likely molecular weights of the components p resent in an "unknown" sample. Related flow diagrams, algorithms, and appli cations are illustrated. (J Am Soc Mass Spectrom 1999, 10, 1174-1187) (C) 1 999 American Society for Mass Spectrometry.