RESOURCE - RELATED RESEARCH |
Pets onrghba
COMPUTERS AND CHEMISTRY eee ’

(RR-00612 COMPETING RENEWAL APPLICATION)

Submitted to
BIOTECHNOLOGY RESOURCES BRANCH
OF THE

NATIONAL INSTITUTES OF HEALTH

May, 1976
sto vient 1/2/77
DEPARTMENTS OF
CHEMISTRY, GENETICS, AND COMPUTER SCIENCE

STANFORD UNIVERSITY
Form Approved

 

 

 

 

 

 

SECTION | 0.M.B. 68-RO249
DEPARTMENT OF LEAVE BLANK
. HEALTH, EDUCATION, AND WELFARE TYPE  JPROGRAM JNUMBER
PUBLIC HEALTH SERVICE
. REVIEW GROUP FORMERLY
GRANT APPLICATION _
COUNCIL (Month, Year) DATE RECEIVED

 

 

TO BE COMPLETED BY PRINCIPAL INVESTIGATOR fftems ? through 7 and 15SA}
1. TITLE OF PROPOSAL (Oo not exceed 53 typewriter speces)
RESOURCE-RELATED RESEARCH - COMPUTERS AND CHEMISTRY

 

 

 

 

 

2. PRINCIPAL INVESTIGATOR DATES OF ENTIRE PROPOSED PROJECT PERIOD (This application.
3A. NAME (Last, First, Initial) FROM THROUGH
Djerassi, Carl 5/1977 4/1982
28. TITLE OF POSITION 4. TOTAL DIRECT COSTS RE-_|5. DIRECT COSTS REQUESTED
; . QUESTED FOR PERIOD IN FOR FIRST 12-MONTH PERIOC
Professor of Chemtst . eM
mustry $1,463,940 $250,650
20. MAILING ADDRESS (Street City, State, Zip Code] & PERFORMANCE SITES) (See instructions)
Department of C i - .
P of hemi stry Department of Genetics,
Stanford University i
Stanford, California 94305 ° Department of Chemistry, and
’ : Department of Computer Science

Stanford University

 

20. DEGREE 2E. SOCIAL SECURITY NO.

2F.TELE- Area Coda T
PHONE

pata | 415
2G. DEPARTMENT, SE ° ORY OR EQUIVALENT
(See Instructions) -

Department of Chemistry
7H. MAJOR SUBDIVISION [See Instructions}

 
 
  
 
   
  
 

 

 

 

 

Department of Humanities and Sciences
7, Research Involving Human Subjects (See Instructions]
AXXINO B.[_] YES — Not previously reported

AXKR NO B.C] YES Approved:
SSS
Cc.) YES — Pending Review Date C.C]YES — Previously reported

7O BE COMPLETED BY RESPONSIBLE ADMINISTRATIVE AUTHORITY (items 8 through 13 and 158)

9. APPLICANT ORGANIZATION(S) (See Instructions} 11, TYPE OF ORGANIZATION (Check applicable item)
(OrFepeRAL C]STATE (7) LOCAL QR OTHER (Specify)

B. inventions (Renewal Applicants Only - See Instructions)

 

 

Stanford University . . . .
Stanford, California 94305 Private, non-profit University

7 1a. NAME, TITLE, ADDRESS, AND TELEPHONE NUMB F
IRS No. 94-1156365 ; OFFICIAL IN BUSINESS OFFICE WHO SHOULD ALSO BE

NOTIFIED IF AN AWARD IS MADE
K. D. Creighton
Deputy Vice Pres. for Business & Finance
Stanford University
Stanford, California 94305
Telephone Number (415)497-2251

Sn
AS IDENTI ATIONAL COMPONENT TO RECEIVE CREOIT
FOR INSTITUTIONAL GRANT PURPOSES (See Instructions)

20 School of Humanities and Sciences

Congressional District No. 12

 

10. NAME, TITLE, AND TELEPHONE NUMBER OF OF FICIALIS)
SIGNING FOR APPLICANT ORGANIZATION (S)

14. ENTITY NUMBER (Formerly PHS Account Number)

c/o Sponsored j offi
Telephone Number Fe ects eee : : 1941156365Al

15, CERTIFICATION AND ACCEPTANCE. We, tha undersigned, certify that the statements herein are true and complete to
knowledge and eccept, as to any grant ewarded, the obligation to comply with Public Healt!s Service terms and conditions in effect at the time of the

 

the best of our

  
 

 

 

 

 

eward.
SIGNATURES XK. SIGNATORE-OF PEBSON NAMED IN ITEM 2A
(Signatures required on ]
original copy only. G SIGNATURE(S) OF PERSON(S) NAMED IN ITEM 10
Use ink, “Per” signatures
not scceptable)

 

 

NIM 398 (FORMERLY PHS 398)
SECTION It — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH

(Give the following Information for all professional personnel listed on pege 3, beginning with the Principal Investigator.
Use continuation pages and follow the same general format for each person)

 

 

 

 

 

 

 

NAME TITLE BIRTHOATE (Ma, Day, Yr.)
CARL DJERASS|I Professor of Chemistry 10/29/23
PLACE OF BIRTH (City, State, Country} PRESENT NATIONALITY [If non-U.S& citizen, SEX
indicate kind of visa and expiration date)
Vienna, Austria U.S. citizen
KA mate C) Female
EDUCATION (Begin with baccalaureate training and include postdoctoral}
YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERREO FIELD
Kenyon College A.B. (summa 1942  |Chemistry, Biology
cum laude)
University of Wisconsin Ph.D. 1945 Organic Chemistry
Biochemistry (minor)

 

 

 

 

HONORS National Medal of Science ('/73); Perkin Medal ('75); Am.Chem.Soc. Awards: Pure
Chemistry ('58), Baekeland Medal ('59), Fritzsche Award ('60), Award for Creative Invention
('73): Freedman Found. Patent Award ('71) and Chem. Pioneer Award ('73) of Am.Inst.Chem. ;
Intrascience Res. Found. Award ('69); Hon. Member and Centenary Lecturer, Chem.Soc. (London) ;

 

MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT (continued below)
Natural Products Chemistry and chemical
applications of physical methods Principal Investigator

 

RESEARCH SUPPORT (See instructions}

See attached.

 

HONORS (continued from above): Member of National Academy of Sciences, American Academy of
Arts and Sciences, Royal Swedish Academy of Sciences, German Academy of Natural Scientists
(leopoldina), Honorary D. Sc. Kenyon, Mexico, Rio de Janeiro, Worcester Polytechnic,

Wayne State.

 

RESEARCH ANDAOR PROFESSIONAL EXPERIENCE (Starting with present position, list training and experience relevant to area of project, List all
or most representative publications, Do not exceed 3 pages for each individual.)

Academic Experience
Professor of Chemistry, Stanford University, 1959-present

Assoc. Professor ('52='54) and Professor ('54-'59), Wayne State University

Industrial Experience
Zoecon Corp., Palo Alto, Calif. Chairman of the Board and Chief Exec. Officer, '68-present
Syntex Corp.: Various positions in Mexico City ('49-'52, '57-'60) and Palo Alto, Calif.
('60-'72) ranging from Assoc. Director of Chemical Research to President
of Syntex Research
Ciba Pharmaceutical Co., Summit, N.J., Research Chemist, '42-'43, '45-'49,

 

Miscellaneous
Chairman of AAAS Gordon Res. Conf. on Steroids and Nat. Prod. ('52-'54). Member Amer.
Pugwash Committee ('68-'75); Chairman, Latin American Science Board of National Academy of
Sciences ('66-'68); Member ('68-'72) and Chairman ('73-'75) of Board on Science and
Technology for International Development of National Academy of Sciences; Member, Pres-

ident's Advisory Group on Contributions of Technology to Economic Strength.
Publicattons

Author or co-author of six books (four dealing with organic mass spectrometry) and over
800 scientific publications. A selection of those dealing with mass spectrometry is
given in the Bibliography.

 

MIH 396 (FORMERLY PHS 398)
Rev. 1/79

# U, §. GOVERNMENT PRINTING OFFICE : 1074 5a4-259/2034
RESEARCH SUPPORT: CARL DJERASSI

Agency: National Institutes of Health

Grant No.: GM-06840-18

Title of Grant: Marine Chemistry with Special Emphasis on Steroids
Period of Grant: 5/1/73-4/30/78

Current Budget: $101,490

Fraction of time committed: 15%

Agency: National Institutes of Health

Grant No.: AM-04257

Title of Grant: Mass Spectrometry in Organic and Biochemistry
Period of Grant: 10/1/75-9/30/79

Current Budget: $278,400

Fraction of time committed: 10%
SECTION Il — PRIVILEGED COMMUNICATION

BIOGRAPHICAL SKETCH

(Give the following information for all professional personnel listed on pege 3, beginning with the Principal Investigator.
Use continuation pages and follow the same general format for eech person}

 

 

NAME TITLE BIRTHDATE (Ma, Day, Yr.J
Professor and Chairman
JOSHUA LEDERBERG Department of Genetics 5/23/25
PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY fff non-U.S. citizen, SEX

Montclaire, New Jersey, U.S.A.

 

indicate kind of visa and expiration date)

U. S. citizen

 

XA Male () Femate

 

EDUCATION (Begin with baccalaureate training end include postdoctoral)

 

 

YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERRED FIELO
Columbia College, New York B.A. 1944
College of Physicians & Surgeons,
Columbia Univ., New York (1944-46)
Yale University Ph.D. 1947 Microbiology

 

 

 

 

HONORS

1957 - National Academy of Sciences

1958 - Nobel Prize in Medicine

 

MAJOR RESEARCH INTEREST
Molecular Genetics; Artificial
Intelligence

RESEARCH SUPPORT (See instructions)

Please see attached list.

ROLE IN PROPOSED PROJECT

Investigator

 

 

RESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, dist training and experience relevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each individual.) : :

1959 - present Professor and Chairman, Department of Genetics
Stanford University School of Medicine

1957 - 1959 Chairman, Department of Medical Genetics
University of Wisconsin

1947 - 1957 Professor of Genetics
University of Wisconsin

Selected publications appear in Bibliography Section.

 

WiH 398 (FORMERLY PHS 398)
Rev. 1/73

@ U, 8, GOVERNMENT PRINTING OFFICE : 1974 594-259/9034
eae Ft NN ke SEE Ped ek GED OW a) fa

i

Privileged Communication - Section II

Lederberg, Joshua

RESEARCH SUPPORT

Lederberg, Joshua

 

GRANT NO. TITLE OF PROJECT CURRENT PROJECT 4% OF GRANT
YEAR PERIOD EFFORT AGENCY
Dr. Lederberg: personal research commitments
5ROL CA16896-18 Genetics of Bacteria $70,000 $195,000 15 Ni
: 5/76-4/77 95/74-4/77
! NAS1-9692 Viking Mission $42 ,500 $62,572 5 NASA
Participation 1/76-6/76 1/75-3/77

' NGR-05-020-632

|
|

‘NOL CB 43902

|
|
! 3TOL GM00295
I y122 GMO00198-02

i

'1P07 RROO785-03

NGR-05-020-004

:
i
:

GM20832-02

Analytical Methodology

for Biochemical
Monitoring

Biomedical Markers that
May Presage the Presence

of Cancer

Genetics: Training Grant
(graduate research

training)

Postdoctoral Training

Medical Genetics

Stanford University Medical
Experimental Computer:
National Computer Resource

$60,000
5/75-4/76

$95,000

6/75-6/76

$121,000

-7/75-6/76

$48,133
7/75-6/76

$358,000
8/75-7/76

for Research on AI in Medicine

Instrumentation for
Planetary Exploration

Genetics Research Project

$110,000
9/75-8/76

$241,432
5/76-4/77

$180,000
5/73-4/76

$183,108
6/74-6/76

$916,637
7/74-6/79

$144,133

7/74-6/77

$3,092,226
10/73-7/78

$110,000
9/75-8/76

$1,292,113 10

5/74-4/79

2

5

10

5.

10

5

'Dr. Lederberg also functions as Principal Investigator ex officio on the following
i program-projects and training grants:

NASA
NIB
NIH
NIH

NI

NASA

 

 
SECTION Il — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH

(Give the following Information for all professional personnel listed on page 3, beginning with the Principal Investigator.
Use continuation pages end follow the same general format for each person)

 

 

 

 

NAME TITLE BIRTHDATE (Ma, Dey, Yr.)
EDWARD A. FEIGENBAUM PROFESSOR OF COMPUTER SCIENCE 1-20-36 .
PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY (if non-U.S citizen, SEX
indicate kind of visa and expiration date)
Weehawken, New Jersey, U.S.A. U.S. citizen
K4mete (Cl Femaie

 

EDUCATION (Begin with baccalaureate training and include postdoctoral)

 

 

 

 

 

 

 

YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERREO . FIELD
Carnegie Institute of Technology , B.S. 1956 Electrical Engineering
Pittsburgh, Pennsylvania
Carnegie Institute of Technology Ph.D. 1959 Industrial Administra-
tion
HONORS 7
MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT
Artificial Intelligence Investigator

 

RESEARCH SUPPORT (See instructions}

 

RESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, jist training and experience relevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each individual.)
Stanford University, Stanford, California
Chairman, Computer Science Department, 9/1976-
Professor of Computer Science, 1969-
Associate Professor of Computer Science, 1965-68
Director, Stanford Computation Center, 1965-68
University of California, Berkeley
Associate Professor, School of Business Administration, 1964
Assistant Professor, School of Business Administration, 1960-63
Research Appointment, Center for Human Learning, 1961-64
Research Appointment, Center for:Research in Management Science, 1960-64
Editor, Computer Science Series, McGraw-Hill Book Company, New York, 1965-
Member, Computer and Biomathematical Sciences Study Section, National Institutes
of Health, Bethesda, Maryland, 1968-72
Ad-Hoc Mail Reviewer, National Science Foundation (various)

 

NIH 398 (FORMERLY PHS 398)
Rev. 1/73

# U. S, GOVERNMENT PRINTING OFFICE : 1974 see-253/3094
EDWARD A. FEIGENBAUM Bibliography

Selected Papers, 1965-76

J. Lederberg and E. A. Feigenbaum, ''Mechanization of Inductive Inference
in Organic Chemistry", in 8. KlelInmuntz (ed.), Formal Representations for
Human Judgment, (Wiley, 1968). (Also Stanford Artificial Intelligence
Project Memo No. 54, August 1967).

J. Lederberg, G. L. Sutherland, B. G. Buchanan, E. A. Feigenbaum,

A. V. Robertson, A. M. Duffield, and C. Djerassi, ‘Applications of Artificial
Intelligence for Chemical Inference 1. The Number of Possible Organic
Compounds: Acyclic Structures Containing C, H, 0 and N''. Journal of the
American Chemical Society, 91:11 (May 21, 1969).

B. G. Buchanan, G. L. Sutherland, E. A. Feigenbaum, ''Toward an Understanding
of Information Processes of Scientific Inference in the Context of Organic
Chemistry'', in Machine Intelligence 5, (B. Meltzer and D. Michie, eds.)
Edinburgh University Press (1970). (Also Stanford Artificial Intelligence
Project Memo No. 99, September 1969.)

E. A. Feigenbaum, B. G. Buchanan, and J. Lederberg, ''0n Generality and
Problem Solving: A Case Study Using the DENDRAL Program''. In Machine
Intelligence 6 (B. Meltzer and D. Michie, eds.) Edinburgh University Press
(1971). (Also Stanford Artificial Intelligence Project Memo No. 131.)

B. G. Buchanan, E. A. Feigenbaum, and J. Lederberg, ''A Heuristic Programming
Study of Theory Formation in Science.'' In Proceedings of the Second Internat ional
Joint Conference on Artificial Intelligence, Imperial College, London

(September, 1971). (Also Stanford Artificial Intelligence Project Memo No. 145.)

B. G. Buchanan, E. A. Feigenbaum, and N. S. Sridharan, ''Heuristic Theory
Formation: Data Interpretation and Rule Formation''. In Machine Intelligence 7,
Edinburgh University Press (1973).

D. H. Smith, B. G. Buchanan, W. C. White, E. A. Feigenbaum, C. Djerassi and

J. Lederberg, "Applications of Artificial Intelligence for Chemical] Inference X.
INTSUM. A Data Interpretation Program as Applied to the Collected Mass Spectra
of Estrogenic Steroids''. Tetrahedron, 29, 3117 (1973).

E. A. Feigenbaum, ''Computer Applications: Introductory Remarks,'' in
Proceedings of Federation of American Societies for Experimental Biology,
Vol. 33, No. 12 (Dec., 1974) 2331-2332.

Other papers in Information Processing Psychology (18)

Books and Monographs

1.
2.

Computers and Thought, co-editor with Julian Feldman, McGraw-Hill, 1963.

information Processing Language V Manual, Englewood Cliffs, N.J., Prentice-Hall,
1961 (with A. Newell, F. Tonge, G. Mealy, et.al.).

An Information Processing Theory of Verbal Learning, Santa Monica, The RAND
Corporation Paper P-1817, October 1959 (monograph) .
RESEARCH SUPPORT AND PENDING APPLICATIONS: Edward A. Felgenbaum

Agency: Advanced Research Projects Agency
Contract Number: DAHC 15 73 C 0435

Title of Contract: Heuristic Programming Project
Period of Contract: July 1975-June 1977

Annual Budget Level: $203,000

Fraction of time committed: 40% Academic Yr.

Agency: National Science Foundation

Grant Number: MCS 76-11649

Title of Grant: MOLGEN: A Computer Science Application to Molecular Genetics
Period of Grant: 6/1/76-5/31/78

Annual Budget Level: $110,700 (2 yr. amount)

Fraction of time committed: 10% Academic Yr.; 100% Summer

PENDING:

Agency: National Library of Medicine

Title: Training Program in Biomedical Computing
Period: 6/77-5/82

Annual Budget Level: $334,193 (direct cost)
Fraction of time committed: 20%
SECTION ff — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH
(Give the following information for all professional personnel listed on page 3, beginning with the Principal Investigator.
Use continuation pages and follow the same general format for each person}

 

 

 

 

 

 

 

NAME TITLE BIRTHDATE (Ma, Day, Yr.)
BRUCE G. BUCHANAN Adjunct Professor 7-7-0
PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY (tf non-US. citizen [SEX
St. Louis, Missouri, U.S.A. U.S. citizen (Male ClFemaie
EDUCATION (Begin with baccalaureate training and include postdoctoral)
INSTITUTION AND LOCATION DEGREE concennes | scene
Ohio Wesleyan University B.A. 1961 Mathematics
Michigan State University M.A. 1966 Phi losophy
Michigan State University Ph.D. 1966 Phi losophy

 

 

 

 

HONORS cipient of National Institutes of Health Career Development Award (1971-1976);
Invited Speaker: 1975 NATO Advanced Study Institute on Machine Representation of
Knowledge; 1974 Gordon Conference on Scientific Information Problems in Research.

MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT

Assoctate Investigator

 

RESEARCH SUPPORT (See instructions)

 

AESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, list training and experience refevant to ares of project. List all
or most representative publications, Do not exceed 3 pages for each individual.)
1976 - Adjunct Professor, Computer Science Department
Stanford University, Stanford, California

1972-1976 Research Computer Scientist, Computer Science Department
Stanford University, Stanford, California

1966-1971 Research Associate, Artificial Intelligence Project
Stanford University, Stanford, California

 

WiH 398 (FORMERLY PHS 398)
Rev. 1 So
ad 3 # U, 8. GOVERNMENT PRINTING OFFICE ; 1974 584-259/3034
BRUCE G. BUCHANAN Bibliography

Selected Publications:

I.

10.

th.

B. G. Buchanan, "Applications of Artificial Intelligence to Scientific
Reasoning.'' In Proceedings of Second USA~Japan Computer Conference,

August, 1975.

E. H. Shortliffe, R. Davis, S. G. Axline, B. G. Buchanan, C. C. Green,
and S$. N. Cohen, ''Computer-Based Consultations in Clinical Therapeutics:
Explanation and Rule Acquisition Capabilities of the MYCIN System,"
Computers and Biomedical Research, 8, 303-320 (1975).

E. H. Shortliffe and B. G. Buchanan, "'A Model of Inexact Reasoning in
Medicine!'', Mathematical Biosciences, 23, 351-379 (1975).

D. Michie and B. G. Buchanan, ''The Scientist's Apprentice’! in Computers
for Spectroscopy (ed. R.A.G. Carrington) London: Adam Hilger, 1974.

B. G. Buchanan and N. S. Sridharan, ''Rule Formation on Non-Homogeneous
Classes of Objects''. Proceedings of the Third International Joint
Conference on Artificial Intelligence (1973).

D. H. Smith, B. G. Buchanan, W. C. White, E. A. Feigenbaum, C. Dierassi,
and J. Lederberg, "Applications of Artificial Intelligence for Chemical
Inference X. Intsum. A Data Interpretation Program as Applied to the
Collected Mass Spectra of Estrogenic Steroids". Tetrahedron, 29, 3117

(1973).

D. H. Smith, B. G. Buchanan, R. S. Engelmore, H. Aldercreutz and

C. Djerassi, "Applications of Artificial Intelligence for Chemical
Inference IX. Analysis of Mixtures Without Prior Separation as
lllustrated for Estrogens''. Journal of the American Chemical Society.

95, 6078, 1973.

B. G. Buchanan, Review of Hubert Dreyfus! ''What Computers Can't Do: A
Critique of Artificial Reason'', Computing Reviews (January, 1973).

B. G. Buchanan, E. A. Feigenbaum and N. S. Sridharan, ''Heuristic Theory
Formation: Data Interpretation and Rule Formation''. Machine Intelligence 7,
Edinburgh University Press (1972).

C. W. Churchman and B, G. Buchanan, ''On the Design of Inductive Systems:
Some Philosophical Problems". British Journal for the Philosophy of
Science, 20 (1969), 311-323.

B. G. Buchanan, G. L. Sutherland, E. A. Feigenbaum, ''Toward an
Understanding of Information Processes of Scientific Inference in the
Context of Organic Chemistry'', Machine Intelligence 5 (B. Meltzer and
D. Michie, eds.), Edinburgh University Press (1970). (Also Stanford
Artificial Intelligence Project Memo No. 99, September 1969.)
RESEARCH SUPPORT AND PENDING APPLICATIONS: Bruce G. Buchanan

Agency: Advanced Research Projects Agency
Contract Number: DAHC 15 73 C 0435

Title of Contract: Heuristic Programming Project
Period of Contract: July 1975-June 1977

Annual Budget Level: $203,000

Fraction of time committed: 25%

Agency: National Science Foundation

Grant Number: MCS 76-11649

Title of Grant: MOLGEN: A Computer Science Application to Molecular Genetics
Period of Grant: 6/1/76-5/31/78

Annual Budget Level: $110,700 (2 yr. amount)

Fraction of time committed: 25%

PENDING:

Agency: National Library of Medicine

Title: Training Program in Biomedical Computing
Period: 6/77-5/82

Annual Budget Level: $334,193 (direct cost)
Fraction of time committed: 20%
SECTION Il — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH
(Give the following information for all professional personnel listed on page 3, beginning with the Principal tn

Use continuation pages and follow the same general format for each person.}
TITLE BIRTHDATE (Ma,, Day, Yr)

NAME
Dennis H. Smith Research Associate 11/12/42

vestigator.

 

 

 

 

 

 

 

 

 

 

 

 

PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY {(/f non-U.S. citizen, SEX
indicate kind of visa and expiration date}
New York USA t5 Male. a Female
EDUCATION (Begin with baccalaureate training and inctude postdoctoral)
YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERRED FIELD

Massachusetts Inst. of Technology .

Cambridge, Mase. S.B. 1964 Chemistry
University of California, Berkeley

Berkeley, California Ph.D. 1967 Chemistry
HONORS
Alfred P. Sloan Foundation Scholarship
NASA Predoctoral Traineeship
Phi Lambda Upsilon, Sigma Xi
MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT

Ma Spectromet and A.I. in Chemist :

ss »P ry ry Research Associate

 

 

 

RESEARCH SUPPO RT (See instructions)

N/A

RESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, fist training and experience relevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each indi vidual.)
1971-Present Research Associate, Stanford University, Stanford,Ca.
University of Bristol, Bristol, England

1970-1971 Visiting Scientist,
1967-1970 Assistant Research Chemist, University of Calif.at Berkeley, Berkeley, Ca.
1965-1967 NASA Pre-Doctoral Traineeship, University of Calif.at Berkeley,Berkeley, Ca.

Publications: See attached list.

 

RHS-398
Rev. 3-70
DENNIS H. SMITH Selected Publications

1. H.G. Langer, R.S. Gohlke, and D.H. Smith, ''Mass Spectrometric Differential
Thermal Analysis,'' Anal. Chem., 37, 433 (1965).

2. S.M. Kupchan, J.M. Cassady, J.E. Kelsey, H.K. Schnoes, D.H. Smith, and
A.L. Burlingame, ''Structural Elucidation and High Resolution Mass Spectrometry
of Gaillardin, a New Cytotoxic Sesquiterpene Lactone,'' J. Amer. Chem. Soc., 88,

5292 (1966).

3. D.H. Smith, Ph.D. Thesis, "High Resolution Mass Spectrometry: Techniques
and Applications to Molecular Structure Problems,'' Dept. of Chemistry, University
of California, Berkeley, California {1967).

4. H.K. Schnoes, D.H. Smith, A.L. Burlingame, P.W. Jeffs, and W. Dopke, ''Mass
Spectra of Amaryllidaceae Alkaloids: The Lycorenine Series,'' Tetrahedron, 24,
2825 (1968).

5. A.L. Burlingame, D.H. Smith, and R.W. Olsen, ''High Resolution Mass
Spectrometry in Molecular Structure Studies. XIV. Real-time Data Acquisition,
Processing and Display of High Resolution Mass Spectral Data,'' Anal. Chem., 40,

13 (1968).

6. A.L. Burlingame and D.H. Smith, "High Resolution Mass Spectrometry in
Molecular Structure Studies. I1. Automated Heteroatomic Plotting as an Aid to
the Presentation and Interpretation of High Resolution Mass Spectral Data,"

Tetrahedron, 24, 5749 (1968).

7. W.Jd. Richter, B.R. Simoneit, D.H. Smith, and A.L. Burlingame, "Detection and
Identification of Oxocarboxylic and Dicarboxylic Acids in Complex Mixtures by
Reductive Silylation and Computer-Aided Analysis of High Resolution Mass Spectral]
Data,'' Anal. Chem., 41, 1392 (1969).

8. The Lunar Sample Preliminary Examination Team, ''Preliminary Examination of
Lunar Samples from Apollo 11,'' Science, 165, 1211 (1969).

9. S.M. Kupchan, W.K. Anderson, P. Bollinger, R.W. Doskotch, R.M. Smith,

J.A. Saenz~Renauld, H.K. Schnoes, A.L. Burlingame, and D.H. Smith, ''Tumor
Inhibitors. XXXIX. Active Principles of Acnistus arborescens. Isolation and
Structural and Spectral Studies of Withaferin A and Withacnistin,'' J. Org. Chem.,

34, 3858 (1969).

10. A.L. Burlingame, D.H. Smith, T.0. Merren, and R.W. Olsen, ''Real-time High
Resolution Mass Spectrometry,'! in Computers in Analytical Chemistry (Vol. 4 in
Progress in Analytical Chemistry series), C.H. Orr and J. Norris, Eds., Plenum
Press, New York, 1970, pp. 17.

11. The Lunar Sample Preliminary Examination Team, ''Preliminary Examination of
Lunar Samples from Apollo 12,'' Science, 167, 1325 (1970).

12. D.H. Smith, ''Mass Spectrometry,'' Chapter X in Guide to Modern Methods of
Instrumental Analysis, T.M. Gouw, Ed., Wiley-Interscience, New York, 1972.

13. D.H. Smith, R.W. Olsen, F.C. Walls, and A.L. Burlingame, ''Real-time Mass
Spectrometry: LOGOS--A Generalized Mass Spectrometry Computer System for High
and Low Resolution, GC/MS and Closed-Loop Applications,'! Anal. Chem., 43, 1796

(1971).
DENNIS H. SMITH Selected Publications, P. 2

14. A.L. Burlingame, J.S. Hauser, B.R. Simoneit, D.H. Smith, K. Biemann,

N. Mancuso, R. Murphy, D.A. Flory, and M.A. Reynolds, ‘Preliminary Organic
Analysis of the Apollo 12 Cores,'' Proceedings of the Apollo 12 Lunar Science
Conference, E. Levinson, Ed., M.1.T. Press, Cambridge, Mass., 1971, p. 1891.

15. D.H. Smith, ''A Compound Classifier Based on Computer Analysis of Low
Resolution Mass Spectral Data,'' Anal. Chem., 44, 536 (1972).

16. D.H. Smith and G. Eglinton, ''Compound Classification by Computer Treatment
of Low Resolution Mass Spectra-Application to Geochemical and Environmental
Problems,'' Nature, 235, 325 (1972).

17. D.H. Smith, N.A.B. Gray, C.T. Pillinger, B.J. Kimble, and G. Eglinton,
"Complex Mixture Analysis - Geochemical and Environmental Applications of a
Compound Classifier Based on Computer Analysis of Low Resolution Mass Spectra,'’
Adv. in Org. Geochem., 1971, p. 249.

 

18. P. Longevialle, D.H. Smith, H.M. Fales, R.J. Highet, and A.L. Burlingame,
"High Resolution Mass Spectrometry in Molecualr Structure Studies. V. The
Fragmentation of Amaryllis Alkaloids in the Crinine Series,'' Org. Mass. Spectrom.,
7, 401 (1973).

19. B.R. Simoneit, D.H. Smith, G. Eglinton, and A.L. Burlingame, ''Applications
of Real-time Mass Spectrometric Techniques to Environmental Organic Geochemistry.
11. San Francisco Bay Area Waters,'' Arch. Env. Contam. Tox., 1, 193 (1973).

20. G. Loew, M. Chadwick, and D.H. Smith, "Applications of Molecular Orbital
Theory to the Interpretation of Mass Spectra. Prediction of Primary Fragmentation

Sites in Organic Molecules,'' Org. Mass Spectrom., 7, 1241 (1973).

21. J.H. Block, D.H. Smith and C. Djerassi, ''Mass Spectrometry in Structural
and Stereochemical Problems, CCXXXVIII. The Effect of Heteroatoms upon the
Mass Spectrometric Fragmentation of Cyclohexanones,'' J. Org. Chem., 39, 279 (1974).

22. D.H. Smith, C. Djerassi, K.H. Maurer, and U. Rapp, ''Mass Spectrometry in
Structural and Stereochemical Problems. CCXLII. Analysis of Mixtures Based on
the Distribution of Fragment lons Arising from Unimolecular Decomposition of
Metastable Parent lons,'' J. Amer. Chem. Soc., 96, 3482 (1974).

23. D.H. Smith, ''The Scope of Structural Isomerism,'! J. Chem. Inf. Comp. Sci.,
15, 203 (1975).

24. B.R. Simoneit, D.H. Smith, and G. Eglinton, "Application of Real-Time Mass
Spectrometric Techniques to Environmental Organic Geochemistry. |. Computerized
High Resolution Mass Spectrometry and Gas Chromatography-Low Resolution Mass
Spectrometry,'' Arch. Environ. Cont. Tox., 3, 385 (1976).

25. T.R. Varkony, R.E. Carhart, and D.H. Smith, ''Computer-Assisted Structure
Elucidation. Modelling Chemical Reaction Sequences Used in Molecular Structure
Problems,'’ in ''Computer-Assisted Organic Synthesis,'' W.T. Wipke, Ed., American
Chemical Society, Washington, D.C., in press.
DENNIS H. SMITH Selected Publications, P. 3

26. D.H. Smith and R.E. Carhart, ‘Structural !somerism of Mono- and Sesquiterpenoid
Skeletons,'' Tetrahedron, in press.

27. %L.L. Dunham, C.A. Henrick, D.H. Smith, and C. Djerassi, ''Mass Spectrometry
+n Structural and Stereochemical Problems. CCXLVI. Electron Impact Induced
Fragmentation of Juvenile Hormone Analogs,'' Org. Mass Spectrom., in press.

See also Bibliography.
SECTION It — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH

(Give the following information for all professional personnel listed on page 3, beginning with the Principal Investigator.
Use continuation pages and follow the same genera! format for each person}

 

 

 

 

 

 

 

NAME TITLE BIRTHDATE (Ma, Day, Yr.}
RAYMOND EDGAR CARHART RESEARCH ASSOCIATE 10/4/46
PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY (/f non-US citizen, SEX
indicate kind of visa and expiration date}
Evansto Illinois, U.S.A. U.S. citi
nston, , c zen XA Maie () Femate
EDUCATION (Begin with baccalaureate training and include postdoctoral)
YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERRED | | FIELD
Northwestern University B.A. 1968 Chemistry
California Institute of Technology Ph.D. 1973 Physical Organic
Chemistry

 

 

 

 

HONORS
Phi Beta Kappa; Sigma Xi; Phi Lambda Upsilon; NSF pre-doctoral fellowship 1968-72;

NIH post-doctoral fellowship 1972-74.

 

MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT
Applications of Computer Science to Research Associate
Organic Chemistry

RESEARCH SUPPORT (See instructions)

N/A

 

RESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, list training snd experience retevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each individual.)

1974- Research Associate, Department of Computer Science, Stanford University
1972-1974 NIH Post-doctoral Fellow, Department of Computer Science, Stanford University

1969(summer) Visiting Scientist, !BM Research Laboratory, San Jose, California

Recent Publications:

R. Carhart and C. Djerassi, "Applications of Artificial Intelligence for
Chemical Inference Xl: The Analysis of C13 NMR Data for Structure Elucidation
of Acyclic Amines'', Journal of the Chemical Society (Perkin 11), 1753 (1973).

L. Masinter, N.S. Sridharan, R. Carhart and D.H. Smith, "Applications of Artificial
Intelligence for Chemical Inference. XII1. Labeling of Objects Having Symmetry''.
Journal of the American Chemical Society, 96, 7714 (1974).

R. —E. Carhart, D. H. Smith, H. Brown and N. S. Sridharan, "Applications of
Artificial Intelligence for Chemical Inference. XVI. Computer Generation of Vertex
Graphs and Ring Systems''. Journal of Chemical Information and Computer Science,

15, 124 (1975).

R. E. Carhart, D. H. Smith, H. Brown and C. Djerassi, ‘Applications of Artificial
intelligence for Chemical Inference. XVI]. An Approach to Computer-Assisted Elucidatior
of Molecular Structure’. Journal of the American Chemical Society, 97, 5755 (1975).

NIH 398 (FORMERLY PHS 398)
Rev. 1 :
*v 173 # U. S. GOVERNMENT PRINTING OFFICE : 1974 5e4-253/3034
RAYMOND E. CARHART RECENT PUBLICATIONS

R. E. Carhart, S.M. Johnson, D. H. Smith, B. G. Buchanan, R. G. Dromey,

J. Lederberg, ''Networking and a Collaborative Research Community: A Case
Study Using the DENDRAL Program," in ''Computer Networking and Chemistry",
P. Lykos, Ed., American Chemical Society, Washington, D.C., 1975, p. 192.

R. E. Carhart and D. H. Smith, ''Applications of Artificial Intelligence for
Chemical Inference. XX. ‘Intelligent’ Use of Constraints in Computer-Assisted
Structure Elucidation,'' Computers in Chemistry, in press.

T. R. Varkony, R. E. Carhart, and D. H. Smith, ''Computer-Assisted Structure
Elucidation. Modelling Chemical Reaction Sequences Used in Molecular Structure
Problems,'' in ''Computer-Assisted Organic Synthesis,'' W. T. Wipke, Ed., American
Chemical Society, Washington, D.C., in press.

D. H. Smith and R. E. Carhart, "Structural Isomerism of Mono- and Sesquiterpenoid
Skeletons,'' Tetrahedron, in press.

R. £. Carhart, "A Model-Based Approach to the Teletype Printing of Chemical
Structures,'' Journal of Chemical Information and Computer Science, in press.
SECTION 1} — PRIVILEGED COMMUNICATION
BIOGRAPHICAL SKETCH

(Give the folfowing information for sil professionel personnal listed on pege 3, beginning with the Principal Investigetor.
Use continuation peges and follow the seme general formet for eech person.)

 

 

 

NAME TITLE BIRTHDATE (Ma, Day, Yr.)
Gretchen Maria SCHWENZER Research Associate 2/6/49
PLACE OF BIRTH (City, Stete, Country) PRESENT NATIONALITY (/f non-U.S citizen, SEX
indicate kind of visa and expiration date}
Buffalo, New York, U.S.A. U.S.
DD Male (0 Female

 

 

EDUCATION (Begin with baccalaureate training and include postdoctoral)

 

 

 

 

 

"YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERRED FIELD
State University of New York at Buffalo B.A. 1971 Mathematics & Chemistr:
University of California, Berkeley Ph.D. 1975 Chemistry
Institute in Quantum Chemistry, Solid
State Physics & Quantum Biology,
Uppsala, Sweden . Summer 1973

 

_ HONORS . .
Phi Beta Kappa, Pi Mu Epsilon, Alpha Lambda Delta

Graduated Magna Cum Laude with Highest Distinction; Allied Chemical Scholar, 1971;
Award of American Institute of Chemists for Scholastic Achievement.
MAJOR RESEARCH INTEREST ROLE IN PROPOSED PROJECT

Application of Computers in Chemistry Direct C13 NMR with attention to the
structural nature of the problem

 

RESEARCH SUPPORT (See instructions)

N/A

 

RESEARCH AND/OR PROFESSIONAL EXPERIENCE (Starting with present position, list training and experience relevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each individual.) :

Stanford University 1976 -
Computer Science Department, Stanford, Calif.

IBM, San Jose Research Division, San Jose, Calif. 1975

University of California, Berkeley, Calif. 1971-1975

Thesis: The Excited Electronic States of HCN and HNC; a New Method to
Obtain Wave Functions of SCF Quality
Configuration Interaction Wave Functions to Obtain Optimized
Minimum Basis Set Potential Surfaces

State University of New York at Buffalo, Buffalo, N.Y.

 

WiH 398 (FORMERLY PHS 398)
Rev. 1/793

# U, 8. GOVERNMENT PRINTING OFFICE : 1974 s84-253/3094
GRETCHEN M. SCHWENZER Bibl lography

"Photochemical Substitution Reactions of Substituted Group VI Metal
Carbonyls,'' G. Schwenzer, M.Y. Darensbourg, and D.J. Darensbourg,

Inorganic Chemistry, 11, 1967 (1972).

"Photochemical Substitution Reactions of Substituted Group VI Metal
Carbonyls,'' G. Schwenzer, D.J. Darensbourg, M.Y. Darensbourg, ACS Meeting,
New York, Aug. (1972). .

"Use of nonrelativistic wavefunctions for the prediction of properties
of molecules containing atoms of high Z. PbO as a test case,'' Gretchen M.
Schwenzer, Dean H. Liskow, and Henry F. Schaefer, The Journal of Chemical

Physics, Vol. 58, No. 8, 15 April 1973.

"Geometries of the excited electronic states of HCN,'' Gretchen M. Schwenzer,
Stephen V. O'Neil, and Henry F. Schaefer, The Journal of Chemical Physics,
Vol. 60, No. 7, 1 April 1974.

"The Hypervalent Molecules Sulfurane (SH4) and Persulfurane (SH6) ,''
Gretchen M. Schwenzer and Henry F. Schaefer, The Journal of the American

Chemical Society, 97, 1393 (1975).

"Excited Electronic States of HNC, Hydrogen Isocyanide,"' Gretchen M.
Schwenzer, Henry F. Schaefer, and Charles F. Bender, The Journal of

Chemical Physics, 63, 569 (1975).

"Confirmation of the Discrepancy Between Theory and Experiment for the B Van
state of HCN,'' Gretchen M. Schwenzer, Henry F. Schaefer and Charles F. Bender,

Chemical Physics Letters, Vol. 36, No. 2, 179 (1975).

 

"Documentation of ALCHEMY'', Gretchen M. Schwenzer, !BM Report.
SECTION II — PRIVILEGED COMMUNICATION

BIOGRAPHICAL SKETCH

(Give the following information for all professione! personnel listed on page 3, beginning with the Principal Investigator.

Use continustion pages and follow the same general format for each person, }

 

 

NAME TITLE BIRTHDATE (Ma, Dey, Yr.)
HAROLD D. BROWN Research Associate 7-12-34 ,
PLACE OF BIRTH (City, State, Country) PRESENT NATIONALITY f/f non-U.S citizen, SEX

South Bend, Indiana, U.S.A. U.S. citizen

 

indicate kind of visa and expiration dete)

| Male (J Female

 

 

EDUCATION (Begin with baccslaureste training and include postdoctoral)

 

 

YEAR SCIENTIFIC
INSTITUTION AND LOCATION DEGREE CONFERREO FIELD
University of Notre Dame M.Sc. 1963 Mathematics
Ohio State University Ph.D. 1966 Mathematics

 

 

 

 

HONORS .

 

MAJOR RESEARCH INTEREST

ROLE IN PROPOSED PROJECT

Research Associate

 

RESEARCH SUPPORT (See instructions)
Pending, ''Computer-Assisted Molecular Structure Elucidation", 12-month grant.

Proposed
Period:
Source:

Amount: $42,733
11/1/75-10/31/77

National Science Foundation

 

RESEARCH AND/OR PROFESSIONAL E XPERIENCE (Starting with present position, list training snd experience relevant to area of project. List all
or most representative publications, Do not exceed 3 pages for each individvat,)

Associate Professor, Computer Science Department, Stanford University

1971-72
1973-

1973-
1963-75
Winter
1971, 73
and 75
1964-70
1967-68

1960-63

Research Associate, Medical School, Stanford University

Instructor/Assistant Professor, Assistant Chairman/Associate Professor,

Mathematics, The Ohio State University

Visiting Professor, Mathematics, Rhine. Westf. Tech. Hoch., Aschen

Director/Associate Director, National Science Foundation SSTP

Visiting Member, Courant Institute of Mathematical Sciences, New York

University

Assistant to the Chairman, Mathematics, University of Notre Dame

 

WiH 398 (FORMERLY PHS 398)

Rev. 1/79

# U. 8, GOVERNMENT PRINTING OFFICE : 1974 584-253/304
Publications:
Near Algebras, Tll. J. Math. 12(1968), p. 215.

Distributor Theory in Near Algebras, Comm. Pure Appl. Mat. XX1(1968),
p. 935.

An Algorithm for the Determination of Space Groups, Nath. Comp.
23(1969), p. 499.

Some Empirical Observations on Primitive Roots (with H. Zassenhaus), J.
Nunber Theory 3(1971), p. 306.

A Generalization of Farey Sequences (with K. Mahler), J. Number Theory
3(1971), p. 364.

Basic Computations for Orders, Stanford CS Report STAN-CS-72-208.

An Application of Zassenhaus’ Unit Theorem, Acta Arith. X¥X(1972), vd.
154.

Integral Groups) TI: The PReducible Case (with J. Neubuser and H.
Zassenhaus), Numer. Math. 19(1972), p. 386.

Tntegral Groups IT: The Trreducible Case (with J. Neubuser and H.
Zassenhaus), Numer. Math. 20(1972), p. 22.

Integral Groups III: Normalizers (with J. Neubuser and H. Zassenhaus),
Math. Comp. 27(1973), p. 167.

Constructive Graph Labeling via Double Cosets (with L. Hjelmeland and
L. “Masinter), Discrete Math. 7(1973), p. 1; and Stanford CS Report
STAN-CS-72-318.

An Algorithm for the Construction of the Graphs of Organic Molecules
(with L. Masinter), Discrete Math. 8(1974), p. 227; and Stanford CS
Report STAN-CS-73-261.

The Crystallographic Groups of 4-dimensional Space (with J. Neubuser,
H. Wondratschek and i. Zassenhaus), Wiley Interscience (in

preparation).

Molecular Structure Elucidation IIT: Fragment Embedding, Soc.
Industrial and Applied Math. J. on Computing (submitted), and
Stanford CS Report STAN-CS-74-469.

Applications of Artificial Intelligence for Chemical Inference XVII.
Computer Generation of Vertex Graphs and Ring Systems (with R.
Carhart, N. Sridharan and DPD. Smith), J. Chem. Inf. Comp. Sci. (in
press).

Applications of Artificial Intelligence for Chemical Inference XVIII.
An Approach to Computer~Assisted Elucidation of Molecular Structure
(with R. Carhart and D. Smith), JACS (in press).
Table of Contents

Table of Contents

Section Page

Subsection

1. Introduction : . . . . . . . . . . 1
1.4 Objectives . . : . . 7 7 . . . . 1
1.2 Background and Rationale . . : . . . . . 2
1.3 Existing Capabilities . . . . . . . . . 4
1.4 Relationship to Mass Spectrometry and

AIM~SUMEX Resources . . . 7 . . . . . 10

2. Specific Aims . : . : 7 . . . . . . 11
2.1 Add More "Intelligence" to Existing
Programs . . . . . . . . . . . 11
2.2 Develop New Computer Programs that Assist
in Biomolecular Structure Elucidation . - 12
2.3 Develop New Programs that Aid in Rule
Formation . . . . . . . . . . . 13
2.4 Apply the Structure Elucidation Programs
and GC/HRMS . . . : . . 7 : . . . 14
2.5 Increase the Availability of the
Structure Elucidation Techniques 7 . . . 14
2.6 Maintain and Improve the GC/HRMS System -  « 4
3. Methods . . . : 7 . . . : . : 15
3.4 Extra Intelligence in Existing Programs . . : 15
3.2 New Programs for Structure Elucidation . . . 18
3.3 New Programs for Theory Formation . . . . . 30
3.4 Applications . . . . . . . . . . : 35
3.5 Increased Availability . . . . : . . ~ 42
Table of Contents

3.6 The GC/HRMS Resource
u, BIBLIOGRAPHY
5. Appendix I
6. Appendix II

ii

46

48

56

6 1