Computerised mass spectrometry

Abstract

A consideration of data acquisition from mass spectrometers covers the description of the system as dedicated or resource-sharing, the specification of an analogue-to-digital conversion (ADC) system (dynamic range and sampling rate) and alternative discontinuously sampling ADC systems. Peak recognition routines must be able to distinguish a number of peak types from the train of incoming digital data. Full control of the mass spectrometer can be effected by operation in the stepping mode. Time-to-mass conversion procedures must be particularly closely defined when accurate mass data is required. Procedures for data reduction and data clean-up are particularly important in the processing of repetitive scan data acquired during the analysis of complex mixtures. A number of data-system-based procedures are available for the final interpretation of mass spectral data-library search, pattern recognition and interpretation of fragmentation. The calculation of elemental compositions from accurate mass data and the calculation of quantitative data are also considered.