NtH ANNUAL REPORT
RR-612
1/1/73 - 12/31/73
TT.

TIT.

IV.

ANNUAL REPORT FOR RESEARCH PROJECT: "RESOURCE
RELATED RESEARCH -—- COMPUTERS AND CVEMISTRY"
“TH GRANT 5 R24 RRO?S12-03

TABLE OF CONTENTS

Page
Application For Continuation 1
Progress Report
A. Applications of Artificial Intelligence to M-s
Spectrometry S
B. Extensions of the Computer -Mass Spectrometry
System 10
C. Extending the Theory of Mass Spectrometry by a
Computer ey
Signature of Principal Invest: + osr 28
Res-urce Finances
A. Summary of Resource Expenditures 29
lt = nditure Details - “ocounts A, B&C 30
1. Budget > xrlanaticn - Justification 25
ce, Estimate - Next Budget Period 3h
1. Budget Explanation ~ Justification 36
D. Supporting Data for Admiris:rative Extensica 3
Appendix
A. “Applications of Artificial Intelligence for Chemical
Inference XI"
R. "Aprlications of Artificial Intelligence for Chemical

Inference IX. Analysis of Mixtures Withcut Prior Sepe: «tion
as Tllustrated for Estrogens"

"Mass Spectrometry in Structural and Stereochemical Probler.: |

CCXXTT. Delineation of Competing Fragmentation Fathwavs of

“omplex Molecules from a Study of Me-astable Jon ™ - dere
Deaterated Derivatives"
Table of Contents, Cont'd.

D.

"Mass Snectrometry in Structural and Stereochemical Problems,
CCXXXIV. Applications of DADI, a Technique for Study of
“etastable Ions, to Mixture Analysis"

"Mass Spectrometry in Structural and Stereochemical Problems,
CCXXXVIII. The Effect of Heteroatoms upon the Mass
Svectrometric Fragmentation of Cyclohexanones"

"Applications of Artificial Intelligence for Chemical Inference
XII. Exhaustive Generation of Cyclic and Acyclic Tsomers"

"Applications of Artificial Intelligence for Chemical Inference
XIII. Labelling Objects Having Symmetry"

"Heuristic DENDRAL: Analysis of Molecular Structures”
"Computer Generation of Vertex Graphs"
"Phe Quantitation of BAIB in Urine by Mass Fragmentography”

"The Determination of Phenylalanine in Serum by Mass
Fragmentography"

"The Simultaneous Quantitation of Ten Amino Acids in Soil Extracts
by Mass Fragmentography"

"An Analysis of Twelve Amino Acids in Biological Fluids by Mass
Fragmentography"

"The Quantitation of B-Amino Esobutyric Acid in Urine by Mass
Fragmentograephy"

"The Determination of Ethanol in Blood and Urine by Mass
Fragmentography"

"A Study of the Flectron Impact Fragmentation of Promazine
Sulphoxide and Promazine using Specifically Deuterated Analogues”

"Mass Spectrometry in Structural and Stereochemical Problems.
CCXXXVII. Electron Impact Induced Hydrogen Losses and Mig: ations
in Some Aromatic Amides"

"Spectrometrie de Masse. IX. : Fragmentations Induites par Impact
Electronique de Glycols-a-En Serie Tetraline"

"Spectrometrie de Masse. VIII. Elimination d'can Induite par
Impact Electronique dans Le Tetrahydro-1,2,3, 4 -Napthtal-ene-diol-1,2

"

"Chlorination Studies I. The Reaction of Aqueous Hypochlorcus
Acid with Cytosine"
Table of Contents, Cont'd.

U.

“Chlorination Studies II. The Reaction of Aqueous Hypochlorous
Acid with “-Amino Acids and Dipeptides"

"Chlorination Studies IV. The Reaction of Aqueous Hypochiorous
Acid with Pyrimidine and Purine Bases"

"Applications of Artificial Intelligence for Chemical Inference
X. INTSUM. A Data Interpretation Program as Applied to the
Collected Mass Spectra of Estrogenic Steroids"

"Analvsis cf Behavior of Chemical Molecules: Rule F.rmation on
Non-Homegeneous Classes of Objects"