Chemical data intelligence for sustainable chemistry

Abstract

This study highlights new opportunities for optimal reaction route selection from large chemical databases brought about by the rapid digitalisation of chemical data.

Composition-driven archetype dynamics in polyoxovanadates

“…digital chemistry). 116–118 With the latter in mind, the present work unveils that POM do not exist as isolated instances, and on the contrary, they form large graphs of species, each having its unique attributes while connecting relationally to other species and concepts. In that context, the present work shows an example on how to navigate through such a complexity, and thus it can also serve as a promising approach for resolving similar problems in POM chemistry and cluster science.…”

Automatic data‐driven stoichiometry identification and kinetic modeling framework for homogeneous organic reactions

“…Due to the existence of multiple intermediate species and by‐products and the complicated coupling between the chemical reactions, the identification of stoichiometry and the modeling of reaction kinetics are often challenging in the reaction modeling. More specifically, there is an urgent need for a systematic and fast tool to identify the most promising reaction routes (models) in the early stages of reaction research, in order to improve research efficiency 1 . There are two types of mathematical models, one is the knowledge‐driven model, built from the scientists of domain knowledge, mostly by the derivation based on natural law such as mass balance and mass transfer; while the other is the data‐driven model, requiring a minimal understanding of mechanisms.…”

Discovering Circular Process Solutions through Automated Reaction Network Optimization

“…The key decision to develop the process is the sequence of reactionsthe reaction pathwayfrom a feedstock to consumer products, around which the process is built. However, identifying biobased and circular reaction pathways requires researchers to overcome challenges in the areas of (i) availability of data to describe large regions of chemical space, (ii) sustainability assessment to evaluate the interactions of proposed solutions with our natural environment, and (iii) systematic decision-making (D-M) strategies …”

“…Interactive and large-scale methods are required to guide the decision-making processes of multiple players in the future. Detailed information on the intersection of data, metrics, and decision-making for sustainable chemistry was outlined by Weber et al prior to this work …”

“…Related fields, such as computer-based retrosynthesis planning, have experienced much advancement in the past years. − Szymkuć et al have for instance presented computer-generated synthetic routes navigating around patented routes and starting from inexpensive starting molecules . Coley et al utilize molecular similarity in their synthesis planning and integrate the planning with a robotic lab platform. , While many aspects are shared, the problem structure of synthesis planning differs from the envisioned circular pathway design . Retrosynthesis searches for a pathway characterized by a synthetic ease that can start from common building blocks, whereas a circular pathway design searches for entire optimized network structures considering all coreactants and coproducts.…”