Title : A new approach to the exploration and testing of complex chemical compounds using logical-statistical methodology
Abstract:
Introduction: In the field of chemistry, a simple method, developed for statistical and empirical sciences, makes it possible to determine the probability of previously unknown reactions and to test hypotheses statistically. Propositional logic is a formal language that makes it possible to infer from the facts (truth values) of details to the fact of wholes. Consequently, a significant number of chemical relationships and reactions can be approximately formulated using propositional logic. The following simple example are provided to illustrate the concept: IF (CO2 AND H2O AND light) THEN (C6H12O6 AND O2).
Objective: One way of using propositional logic in chemistry might be, for example: Given a mixture of substances whose relative amounts are known, it is possible to statistically evaluate whether a certain number of reactions between some of these substances occurred by chance or significantly more often. Another question that could be considered is whether there is a significant increase in chemical reactions when certain conditions, such as cataclysms, are present.
Method: The Relation Analysis (RELAN) is based on mathematical relations between variables and their description by propositional logic. The advantages of RELAN are that it allows the inclusion of complex hypotheses (with alternative hypothesis testing) and the consideration of effect structures (moderators, mediators, conditions, side effects, alternative causes).
Results: Utilising the paradigm of defined mixtures of substances and simulated possible reactions between them, the outcomes of the Relation Analysis (significant combinations, implications, alternative reactions, etc.) are illustrated.
Keywords: statistical methods, exploration, complex hypotheses testing,propositional logic
