Instrumental and Numerical Considerations for On-Line Interpretation of High Resolution Mass Spectral Data.

摘要

Several important instrumental characteristics of an AEI-MS9 double focusing mass spectrometer in the Nier-Johnson configuration are discussed which influence the choice of techniques for on-line data acquisition and numerical methodology for high resolution mass spectral data processing. The approach described yields an average error of less than 10 ppm in mass measurement, and peaks as small as 0.05% of the tallest peak are observed. Instrument vibration raises the average mass error. Values below 3 ppm are obtained from data where vibration isolation has been attempted. The time of execution of the data reduction is about 3-10 min on the Raytheon 706 computer, and about 15-60 sec per spectrum on the Univac 1108. The computing times depend on the number of multiplet peaks to be deconvoluted, the number of peaks in the spectrum, and the number of atoms allowed in the elemental formulas. (Author)