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Review
. 2021 May 13;22(10):5176.
doi: 10.3390/ijms22105176.

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Daniel Lach  1 , Uladzislau Zhdan  1 , Adam Smolinski  2 , Jaroslaw Polanski  1
Affiliations
Review

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem

Daniel Lach et al. Int J Mol Sci. .

Abstract

(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g., catalyst or drug activity, and material, e.g., X-ray crystal data. Millions of real measured functional property records are available for drugs or drug candidates in online databases. In contrast, there is not a single database that registers a real conversion, TON or TOF data for catalysts. All of the data are molecular descriptors or material properties, which are mainly of a calculation origin. (2) Results: Here, we explain the reason for this. We reviewed the data handling and sharing problems in the design and discovery of catalyst candidates particularly, material informatics and catalyst design, structural coding, data collection and validation, infrastructure for catalyst design and the online databases for catalyst design. (3) Conclusions: Material design requires a property prediction step. This can only be achieved based on the registered real property measurement. In reality, in catalyst design and discovery, we can observe either a severe functional property deficit or even property famine.

Keywords: catalyst property prediction; catalysts informatics; catalytic material database; cheminformatics for material discovery; data collection; data handling in catalyst discovery; data science; data sharing in catalyst discovery; infrastructure for catalyst property prediction.

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Conflict of interest statement

The authors declare no conflict of interest. The funders had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, or in the decision to publish the results.

Figures

Figure 1
Figure 1
The spiral of the optimization of the property design cycles in material or drug discovery.
Figure 2
Figure 2
Catalyst informatics for property production follows cheminformatics in drug design. Reprinted with permission from [22]. Copyright © 2021 John Wiley and Sons.
Figure 3
Figure 3
Simulation matrix for the HTS screening of metal and metal alloys. The ∆GH, which was calculated in silico is coded by the colors. The rows indicate the pure metal values, while the indicate the bimetallic solutes that were embedded in the individual metal surface layers. Reprinted with permission from [30]. Copyright © 2021 Royal Society of Chemistry.
Figure 4
Figure 4
Knowledge extraction in the HTS catalyst forward design. Reprinted with permission from [3]. Copyright © 2021 Elsevier.
Figure 5
Figure 5
The simplex method for generating the SiRMS descriptors for materials. Reprinted with permission from [39]. Copyright © 2021 American Chemical Society.
Figure 6
Figure 6
SiRMS representation of the material fragments that are influential and not-influential to a functional material property. Structural fragments that decrease the superconductivity critical temperatures (CT) are colored in red and those that enhance CT are shown in green. Non-influential fragments are in gray. (a) Ba2Ca2Cu3HgO8; (b) As2Ni2O6Sc2Sr4; (c) Mo6PbS8; (d) Mo6NdS8; (e) Li2Pd3B; (f) Li2Pt3B; (g) FeLaAsO and (h) FeLaPO. Reprinted with permission from [39]. Copyright © 2021 American Chemical Society
Figure 7
Figure 7
Complexity of the sciences from physics to the economy. Inspired from [1].
Figure 8
Figure 8
Schematic of the data structure of a Catalytic Material Database SQL.
Figure 9
Figure 9
Machine learning methods.
Figure 10
Figure 10
CMD home page.
Figure 11
Figure 11
The example of the catalyst view mode of CMC.
Figure 12
Figure 12
The example of the reaction view mode of CMC.
Figure 13
Figure 13
The data upload form in CMD.
See this image and copyright information in PMC

References

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