A computer program performs calculations to calibrate a quadrupole mass spectrometer in an instrumentation system for identifying trace amounts of organic chemicals in air. In the operation of the mass spectrometer, the massto- charge ratio (m/z) of ions being counted at a given instant of time is a function of the instantaneous value of a repeating ramp voltage waveform applied to electrodes. The count rate as a function of time can be converted to an m/z spectrum (equivalent to a mass spectrum for singly charged ions), provided that a calibration of m/z is available.

The present computer program can perform the calibration in either or both of two ways: (1) Following a databased approach, it can utilize the countrate peaks and the times thereof measured when fed with air containing known organic compounds. (2) It can utilize a theoretical proportionality between the instantaneous m/z and the instantaneous value of an oscillating applied voltage. The program can also estimate the error of the calibration performed by the data-based approach. If calibrations are performed in both ways, then the results can be compared to obtain further estimates of errors.

This program was written by Seungwon Lee of Caltech for NASA's Jet Propulsion Laboratory.

This software is available for commercial licensing. Please contact Karina Edmonds of the California Institute of Technology at (626) 395-2322. Refer to NPO-45181.