On-line acquisition, analysis, and e-mailing of high-resolution exact-mass electron impact/chemical ionization mass spectrometry data acquired using an automated direct probe

A complete automation package has been developed for data acquisition, processing, interpreting, and e-mailing of high-resolution exact-mass electron impact (EI) and chemical ionization (CI) mass spectrometry data. A commercial high performance magnetic sector mass spectrometer equipped with a commercial programmable robotic direct probe was used. The software package contains a series of modules that automatically performs all the functions necessary for data reduction and reporting. In sequential order, these functions include downloading of sample information from a corporate database, creation of a sample list, acquisition of high-resolution exact-mass data, processing of the data, generation of an exact-mass report, e-mailing of the results to the requesting chemists, and finally shutting down of the instrument. The performance of the system was evaluated with nearly 500 samples. The system was found to be reliable and robust with a small average systematic mass error of −0.47 mmu and a standard deviation of 1.61 mmu.