On the solution of one classical problem in vibrational spectroscopy

Are Deterministic Expert Systems for Computer-Assisted Structure Elucidation Obsolete?

“…), and this problem can therefore be related to a class of so-called ill -posed problems. , A consequence is that arbitrarily small changes in the input experimental data or in the knowledge base of a system may lead to arbitrarily large changes in the solution. With this in mind, it can be concluded that automated or computer-assisted structure elucidation is possible only in those cases when the data are correct, consistent, and comprehensive.…”

Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems

“…It is also necessary to underline a very important general property of the problem of structure elucidation from spectral data. This problem is related to the class of so-called "inverse problems" 83 . The consequence of this is that a unique and correct solution can be deduced only as a result of using additional information taken from different sources.…”

“…This problem is related to the class of so-called ''inverse problems''. 83 The consequence of this is that a unique and correct solution can be deduced only as a result of using additional information taken from different sources. Therefore, the chance of fully replacing human intellect with a computational algorithm is unlikely at best.…”

Expert systems for structure elucidation of organic molecules by spectral methods

“…To come as close to solving actual problems using ES as possible, it was necessary to investigate the nature of the structure determination problem. Peculiarities of this problem were considered 16 as an example of the inverse problem. 17 As is known, the inverse problems belong to the so-called ill-posed problems: they do not have a unique solution unless a priori restrictions are imposed.…”