Automated processing of high resolution mass spectrometry selected ion recording data for multiple group analyses

An early consideration of quantitatively determining toxicants in human serum matrices is how to acquire, process, archive and, in some cases, recall raw data for further examination. Our laboratory is a high throughput service organization, processing several thousand samples annually. Therefore, we must maintain complete control of the input demographic information and the merger of such with the respective ASCII data files generated in the high resolution mass spectrometry laboratory. We use an automated data system to minimize errors, especially those arising from transcription, and, to ease the mass spectroscopists' work load. In our laboratory, customized software enables us to detect, integrate, and store selected ion recording peaks in ASCII report files that are read directly across to our data processing network, R-base for disk operating system (DOS), for quantification and statistical analysis. We present the scheme for handling these large data sets for single analyte and multiple group determination of dioxins and furans along with an integrated explanation of some of the quality control measures that verify our operating efficiency in sample cleanup, instrumental analyses, and data handling.