PCMASPEC
Computer Programs for Mass Spectrometry
In recent years chemical analysis by mass spectrometry has been centered mostly around identification and quantification of compounds by mass spectrometry and gas chromatography, respectively. The combined GC/MS instrument comprises perhaps the most powerful analytical tool yet devised for organic mixture analysis. However, there are still many problems more conveniently or more cheaply solved by mass spectrometry alone. Among these are the analysis of complex mixtures for the types of compounds present and the analysis of high boiling distillates where adequate chromatographic separation is not yet available.
PCMASPEC has been supplying computer software to mass spectrometry laboratories since 1989. Most, but not all, of the customers are located in the petroleum industry, and most of the programs are designed for the analysis of petroleum samples. Programs for calculating the results from several methods approved by The American Society for Testing and Materials (ASTM) are available, as well as others that are not recognized by ASTM. High resolution (HiRes) and low resolution (LoRes) electron ionization mass spectra can be processed, as well as spectra from experiments with low voltage ionization, field ionization, field desorption, chemical ionization, and fast atom bombardment ionization.
The programs were written by Richard M. Teeter, Ph.D. Dr. Teeter earned his doctorate in organic chemistry at the University of Washington, Seattle, in 1954. After graduation he worked in the Chemicals Department of Chevron Research Company in Richmond, California, primarily on surface active agents. Then, in 1959 he transferred to the mass spectrometry laboratory, where he developed applications for high resolution mass spectrometry1,2 and specialized in the use of chemical reagents to modify samples, making them more amenable to the instrumental technique.3-6 He also wrote proprietary computer software for use in mass spectrometry.
Upon taking early retirement in 1986, Dr. Teeter asked the management of Chevron for permission to modify and sell the programs that he had written as an employee, and they generously agreed. Since then, Dr. Teeter has added considerably to the original number of programs. In 2006 PCMASPEC was transferred to PetroMass which continues to make the programs available to researchers working in the field of petroleum analysis by mass spectrometry and in other areas.
The programs are written in Fortran and are mostly independent of the operating system. However, because each mass spectrometer data acquisition system has its own format for ASCII (text) file output, every installation requires that a translator program be written to convert the output to one compatible with the input requirements of the PCMASPEC programs. This means that a good example of an output file must be provided by the user so that a translator program can be written and included as a part of the installation package. The translated spectra will be in one of two formats: .PC3 for LoRes spectra or .PC4 for HiRes spectra. Appropriate test spectra and an operating manual are included with each program.
The main programs offered by PCMASPEC are briefly described elsewhere. Follow the links to HC22 Program, ASTM Programs, Other Programs, and Program Development.
References
1. Gallegos, E. J.; Green, J. W.; Lindeman,L. P.; LeTourneau, R. L.; Teeter, R. M. Petroleum Group-Type Analysis by High Resolution Mass Spectrometry. Anal. Chem. 1967, 39, 1833-1838.
2. Teeter, R. M. High-Resolution Mass Spectrometry for Type Analysis of Complex Hydrocarbon Mixtures. Mass Spectrom. Rev. 1985, 4, 123-143.
3. Teeter, R. M. Mass Spectra of Trimethylsilyl Esters, Proceedings of the 10th Annual Conference on Mass Spectrometry and Allied Topics, ASTM Committee E-14, New Orleans, Louisiana, June 5, 1962.
4. Teeter, R. M. Mass Spectra of Derivatives of o-Aminobenzoic Acid, Anal. Chem. 1966, 38, 1736-1740.
5. Teeter, R. M. Fluoroalcohol Esters as Derivatives for Mass Spectrometry, Anal. Chem., 1967, 39, 1742-1748.
6. Seifert, W. K.; Gallegos, E. J.; Teeter, R. M. Proof of Structure of Steroid Carboxylic Acids in a California Petroleum by Deuterium Labeling, Synthesis, and Mass Spectrometry. J. Amer. Chem. Soc., 1972, 94, 5880-5887.