Computer-Assisted Structure Elucidation in NMR

Self-Managed Belief as Part of the “Scientific Method”: Part I—A Guide on Mental Modus Operandi as Exemplified by Research in Nuclear Magnetic Resonance

“…), together with several reallife examples of how they can lead to covert scientific errors and common misconceptions. These examples include some erroneous or misleading theoretical NMR concepts that have been widely accepted even by many eminent practitioners of the field for several decades [13][14][15][16][17][18][19][20], and also involve datainterpreting mistakes in the use of NMR spectroscopy and mass spectrometry (MS) [21][22][23][24][25][26][27][28][29]. Many of these faults stem from and become widely accepted not because of simple oversights, logical errors, or a lack of expertise, but because of beliefbased mental traps.…”

“…In fact, even if such data are available, human deductive mistakes are often made, and unrecognized ambiguities linger on, as exemplified by Borman [31] and Carvalho et al [32]. In many such cases computer-assisted structure determination tools are invaluable in avoiding structural misassignment [23,[33][34][35]. On the other hand, there are also many structure elucidation problems of the type (typically when there is a lack of sufficient data or some of the premises used as an apparently solid puzzle-piece are wrong) where AI would be of no, or only of marginal help in dodging the mental traps [23].…”

“…In many such cases computer-assisted structure determination tools are invaluable in avoiding structural misassignment [23,[33][34][35]. On the other hand, there are also many structure elucidation problems of the type (typically when there is a lack of sufficient data or some of the premises used as an apparently solid puzzle-piece are wrong) where AI would be of no, or only of marginal help in dodging the mental traps [23]. All this shows the importance of understanding the nature of the mental traps for the sake of good scientific thinking, as one can only avoid something if one knows what to avoid!…”