On data and dimension in chemistry -- irreversibility, concealment and emergent conservation laws

Alex Blokhuis; Martijn van Kuppeveld; Daan van de Weem; Robert Pollice

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arXiv · 2306.09553

On data and dimension in chemistry -- irreversibility, concealment and emergent conservation laws

Alex Blokhuis·Martijn van Kuppeveld·Daan van de Weem·Robert Pollice

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Abstract

Chemical systems are interpreted through the species they contain and the reactions they may undergo, i.e., their chemical reaction network (CRN). In spite of their central importance to chemistry, the structure of CRNs continues to be challenging to deduce from data. Although there exist structural laws relating species, reactions, conserved quantities and cycles, there has been limited attention to their measurable consequences. One such is the dimension of the chemical data: the number of independent reactions or equivalently independent species, which corresponds to the number of measured variables minus the number of constraints. In this paper we attempt to relate the experimentally observed dimensional features to conservation laws and underlying CRN structure. Our approach extends to any Markov model as well as many nonlinear models in statistical physics and furnishes new analytical tools to find exact solutions. In particular, we investigate the effects of species that are concealed and reactions that are irreversible. For instance, irreversible reactions can have proportional rates. The resulting reduction in degrees of freedom can be captured by the co-production law relating co-production relationships to emergent non-integer conservation laws and broken cycles. This law resolves a recent conundrum posed by a machine-discovered candidate for a non-integer conservation law, and characterizes certain types of CRN behavior. We also obtain laws that allow us to relate data dimension to network structure in cases where some species cannot be discerned or distinguished by a given analytical technique, allowing to narrow down candidate CRNs from experimental data more effectively.

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Alex Blokhuis, Martijn van Kuppeveld, Daan van de Weem, Robert Pollice. 2023-06-15. On data and dimension in chemistry -- irreversibility, concealment and emergent conservation laws. https://arxiv.org/abs/2306.09553

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