The Mass Spectral Search System

S. R. Heller, H. M. Fales, G. W. A. Milne, R.S. Heller, A. McCormick, and D. C. Maxwell

Widespread interest in our mass spectral search system (MSSS) prompts us to report on its status at this time.

The original system developed at National Institutes of Health (NIH) and made temporarily available to the public by the National Heart and Lung Institute (NHLI) of NIH has been transferred to the Mass Spectrometry Data Centre (MSDC) which uses the GE Mark III Computer Network for this program (1). The MSSS is being made available on a cost recovery basis by MSDC via the Mark III Computer Network for a modest yearly royalty fee. GE owns neither the software nor the data base and the fee monies go to MSDC only to offset their costs since t he MSSS is not a profit making operation. At present the Mark III system is accessible via a local telephone call in over 400 cities in the U.S., Puerto Rico, Canada. Austria, Belgium, Denmark, Finland, France Italy. Netherlands. Norway, Sweden, Switzerland, United Kingdom and West Germany, Japan and Australia, with additional countries and cities constantly being added. A comprehensive users' manual is now in its third edition (2).

The original NIH software has been supplemented by new options (Table 1) as well as by the addition of the Environmental Protection Agency (EPA) sponsored Biemann/Battelle search system which should be available in the fall of 1974 (3). Other software is also being considered for possible future inclusion into MSSS.

The current database of 12,769 complete spectra will be expanded to almost 30,000 complete spectra by the fall of the 1974 by incorporating the Wiley file, the Markey file of biological compounds and the EPA data on environmental materials. Plans are underway to continue the expansion of the file by the addition of such files as Djerassi's file of steroids and related biologically oriented materials (about 8000 spectra). Also, mass spectra of materials relevant to certain government agencies being obtained by contracts.

TABLE 1

TO LIST OPTIONS, TYPE OPT, OR TO CONTINUE

USER: OPT

TO SEARCH FOR PEAKS, TYPE PEAK
TO SEARCH FOR LOSSES, TYPE LOSS
TO SEARCH FOR MSDC CODES, TYPE CODE
TO SEARCH FOR MOLECULAR WEIGHT, TYPE MW
TO SEARCH FOR MOLECULAR FORMULA, TYPE MF
TO SEARCH FOR PEAKS AND LOSSES, TYPE PL
TO SEARCH FOR PEAKS WITH MSDC CODES, TYPE PC
TO SEARCH FOR PEAKS WITH MW, TYPE PMW
TO SEARCH FOR PEAKS WITH MF, TYPE PMF
TO SEARCH FOR LOSSES AND MSDC CODES, TYPE LC
TO SEARCH FOR LOSSES WITH MIN, TYPE LMW
TO SEARCH FOR LOSSES WITH MF, TYPE LMF
TO SEARCH FOR MSDC CODES WITH MIN, TYPE CMW
TO SEARCH FOR MSDC CODES WITH MF, TYPE CMF
TO SEARCH FOR MW WITH MF, TYPE MWMF
TO PERFORM A SIMILARITY COMPARISON, TYPE SIM
TO PRINT OUT PEAKS/INTENSITIES AND SOURCE, TYPE SPEC
TO VIEW MICROFICHE, TYPE FICHE
TO PLOT SPECTRA ON DISPLAY TERMINAL, TYPE PLOT
TO COMMENT/COMPLAIN, TYPE CRAB
TO ENTER NEW SPECTRA, TYPE DATA
TO READ THE NEWS OF THE SYSTEM, TYPE NEWS
TO LIST THE MSDC CODES. TYPE LIST
TO EXIT FROM THE PROGRAM, TYPE OUT

USER:

All of those associated with the MSSS are anxious to increase the size and scope of the file and would appreciate receiving spectra of all classes of compounds from mass spectrometrists. This effort is being co-ordinated by one of us (S. R. Heller) and spectra and instrumental parameters or further details should be addressed to him.

At present there are about 60 accounts using the MSSS, with an average of two new users being added to the system every week. Interested users in the U.S. and Canada should contact their local GE Information Service Offices. Outside the U.S. please contact the local Mark III distributors (Dentsu Advertising Japan, OK Data-Denmark, Honeywell-Bull in most of the remaining countries). If any difficulty is encountered in obtaining information on the MSSS in detail, please contact any of the authors of this note. Often the computer sales offices are reluctant to discuss the MSSS in detail because of its relatively high technical nature.

Only by having a large number of users can this system continue to provide services at a low cost. We hope that by obtaining co-operation of mass spectrometrists in providing spectra that the MSSS can become a self-supporting system.

ACKNOWLEDGMENT
This work was supported in part by NATO Research Grant 780

REFERENCES

1. (a) Heller, S. R., In Computer Representation and Manipulation of Chemical Information, Wipke, W.; Heller, S.; Feldmann, R., Hyde, E., Editors, John Wiley; New York, 1974.

(b) Heller, S. R.; Koniver, D. A.; Milne, G. W. A.; Fales, H. M., Anal. Chem., 1974, 46, 947.

2. Heller, S. R., Mass Spectral Search System Users Manual, U.S. Environmental Protection Agency; Washington, D.C., 1974

3. Hertz, H. S.; Hites, R. A.; Biemann, K., Anal. Chem. 1971, 43, 681.