Lederberg, J.

Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program


"The DENDRAL computer program uses established rules of molecular fragmentation to help chemists solve complex structural problems from mass spectral data. This paper describes a computer program called Meta-DENDRAL, that can aid in the discovery of such rules from empirical data on known components. The program uses heuristic methods to search for common structural environments around those bonds that are found to fragment and abstracts plausible fragmentation rules. The program has been tested on the well-characterized, low-resolution mass spectra of aliphatic amines and the high-resolution mass spectra of estrogenic steroids. The program has also discovered new fragmentation rules for mono-, di-, and triketoandrostanes."Journal of the American Chemical Society 98:6168-6178

On generality and problem solving: a case study using the DENDRAL program


"Heuristic DENDRAL is a computer program written to solve problems of inductive inference in organic chemistry. This paper will use the design of Heuristic DENDRAL and its performance on different problems for a discussion of the following topics: 1. the design for generality; 2. the performance problems attendant upon too much generality; 3. the coupling of expertise to the general problem solving processes; 4. the symbiotic relationship between generality and expertness, and the implications of this symbiosis for the study and design of problem solving systems. We conclude the paper with a view of the design for a general problem solver that is a variant of the "big switch" theory of generality."See also: Stanford University Report (ACM Citation)In Meltzer, B. and Michie, D. (Eds.), Machine Intelligence 6, pp. 165–190. Edinburgh University Press