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By Robert K. Lindsay, etc.

ISBN-10: 0070378959

ISBN-13: 9780070378957

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Additional resources for Applications of Artificial Intelligence for Organic Chemistry: The Dendral Project (McGraw-Hill advanced computer science series)

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If there are three unsaturations available, they may form either one 3-ring superatom, or one 2-ring superatom plus a single ring, or three single rings. 3 For each partition of the unsaturations there are a number of ways to divide the multivalent atoms among each of the ring superatompots and the remainingpot. All univalent atoms (including the unmentioned H’s) are assigned to the remainingpot, since they can never be included in rings. Consider the example of CreHraN. The degree of unsaturation is 2, so the abbreviated formula is CreNUs .

This arrangement occurs when hydrogens migrate from one ion to another resulting in a more stable structure. As it turns out, such transfers frequently cause the appearance of peaks 1 or 2 amu less than the expected peak. The patterns of transfer are to an extent consistent, and knowledge of these patterns is important in the interpretation of mass spectra. Another important example is the McLaffer@ rearrangement, which is any of a class of rearrangements in which a hydrogen atom transfers to a polar,” odd-electron ion during the fragmentation process.

In some measure this is true, and every effort is made to preconstrain the generator. However, preconstraint is not always possible nor desirable, as we shall see in detail later. The feature that gives the plan-generate-test paradigm its cohesivenessis the uniform representation used by the three components. In the case of DENDRAL this representation is chemical graphs. The planner devises hypotheses that reject and/or propose certain classesof chemical graphs, the generator generates chemical graphs, and the tester represents fragmentation processesin terms of chemical graphs.

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Applications of Artificial Intelligence for Organic Chemistry: The Dendral Project (McGraw-Hill advanced computer science series) by Robert K. Lindsay, etc.

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