Data-powered augmented volcano plots for homogeneous catalysis


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{
  "id": "488", 
  "updated": "2022-01-14T14:50:06.694774+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Matthew D.", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, ISIC, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland", 
          "National Centre of Competence in Research \u2013 Catalysis (NCCR-Catalysis), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "email": "matthew.wodrich@epfl.ch", 
        "familyname": "Wodrich"
      }, 
      {
        "givennames": "Alberto", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, ISIC, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "email": "alberto.fabrizio@epfl.ch", 
        "familyname": "Fabrizio"
      }, 
      {
        "givennames": "Benjamin", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, ISIC, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Meyer"
      }, 
      {
        "givennames": "Clemence", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, ISIC, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland", 
          "National Centre of Competence in Research \u2013 Catalysis (NCCR-Catalysis), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
        ], 
        "email": "clemence.corminboeuf@epfl.ch", 
        "familyname": "Corminboeuf"
      }
    ], 
    "title": "Data-powered augmented volcano plots for homogeneous catalysis", 
    "_oai": {
      "id": "oai:materialscloud.org:488"
    }, 
    "keywords": [
      "Homogeneous Catalysis", 
      "Augmented Volcano Plots", 
      "Big Data", 
      "EPSim Maps", 
      "EPFL", 
      "Hydroformilation", 
      "MARVEL/DD1"
    ], 
    "publication_date": "Aug 13, 2020, 18:14:32", 
    "_files": [
      {
        "key": "AUGMENTED_VOLCANO_DATA.tar.gz", 
        "description": "Tar Ball containing all the data.", 
        "checksum": "md5:4ce6805c60d374a859797456e288e94d", 
        "size": 2843455
      }, 
      {
        "key": "README.txt", 
        "description": "README file describing in details the content of the tar ball.", 
        "checksum": "md5:77d3b6a791eaa021e4da6f2dfc0b3e6c", 
        "size": 2718
      }
    ], 
    "references": [
      {
        "doi": "10.1039/D0SC04289G", 
        "citation": "M. D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf, Chem. Sci., 11, 12070 (2020)", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc04289g#!divAbstract", 
        "type": "Journal reference"
      }
    ], 
    "description": "Transitioning from small-scale to big-data studies has the potential to reveal new layers of intricacy that better facilitate and rationalize catalytic behavior. Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithms we explore trends surrounding the thermodynamics of a model hydroformylation reaction catalyzed by group 9 metals bearing phosphine ligands. Specifically, we introduce a type of \u201caugmented\u201d volcano plot, the energetic profile similarity (EPSim) map, as a means to easily visualize the similarity of each catalyst\u2019s complete catalytic cycle energy profile to that of a hypothetical ideal reference profile without relying upon linear scaling relationships. In addition to quickly identifying catalysts that most closely match the ideal thermodynamic catalytic cycle energy profile, these maps also enable a more refined comparison of species lying closely in standard volcano plots. For the reaction studied here, they inherently uncover the presence of multiple sets of scaling relationships differentiated by metal type, where iridium catalysts follow distinct relationships than cobalt/rhodium catalysts and have profiles that more closely match the ideal thermodynamic profile. Reconstituted molecular volcano plots confirm the findings of the EPSim maps by showing that hydroformylation thermodynamics are governed by two distinct volcano shapes, one for iridium catalysts and a second for cobalt/rhodium species.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "487", 
    "is_last": true, 
    "mcid": "2020.91", 
    "edited_by": 22, 
    "id": "488", 
    "owner": 22, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:s0-yx"
  }, 
  "revision": 7, 
  "created": "2020-08-11T09:25:40.274564+00:00"
}