Development of an Integrated Informatics Toolbox: HT Kinetic and Virtual Screening

Abstract

We discuss thoroughly aspects and issues for the development of a bespoke, but generic, electronic infrastructure designed to cope with the dynamic in high-throughput experimentation and knowledge management, is applicable to large or contract research organizations. We present the first generation of an informatics platform developed for TOPCOMBI, a research project funded by the European Commission for Nanotechnology and Nanoscience. It is composed by an infrastructure and a collection of modules dealing with laboratory analytics, robotics, data handling and analytics, optimization, in-database processing and visualization, which are developed collegially by the partners of the Consortium. This best-of-breed informatics system enables the capture and the re-usage of processes and methodologies, i.e. process and data flows, using the workflow paradigm. Complex workflows designed by power users can be eventually used by either other domain experts or by novices through a web portal. Workflows can also be run interactively to allow visual analytics for instance, or automatically. We present two case studies dealing with the kinetic study of glycerol catalytic oxidation using parallel equipments, and a novel, fully integrated QSAR applied in heterogeneous catalysis, respectively.

A Microkinetic Vision on High-Throughput Catalyst Formulation and Optimization: Development of an Appropriate Software Tool

“…The initial parameter guesses to start the optimization and the lower and upper limit for Rosenbrock subroutine must be given afterwards (Fig. 2, lines [18][19][20][21][22]. The user can also choose which parameter has to be estimated (Fig.…”

“…6) enabling experts as well as non-experts to construct and deploy their analytic applications with minimum programming effort. Such applications are developed based on a workflow model within which different components that represent data sources and computational tools are linked together based on the logical structure of an application [21]. The InforSense visual client interface technology is based on drag-and-drop components representing data sources and analytical applications that are composed easily and interactively into workflows.…”

“…To implement the last option to InforSense KDE, two more nodes were added in the component tree, one for generating the input file and another for running the lKE [21]. The properties of the node responsible for generating the input file correspond one by one to all the information included in that file.…”

Extracting Knowledge from Data through Catalysis Informatics

“…The term “catalysis informatics” has been used increasingly in the field of heterogeneous catalysis since as early as 2001, yet there is no clear definition of the phrase. The term “informatics” appears relatively few times in the catalysis literature, − with a few works referring to “catalysis informatics” specifically in several rather different contexts. ,,− In this work, we define catalysis informatics as the extraction of knowledge from information via the design, representation, and organization of data sets and the application of data mining and analysis tools to accelerate the discovery and understanding of heterogeneous catalytic materials. This definition includes many of the machine-learning techniques that have recently been applied to the field of catalysis, ,− but the focus is on the extraction of actionable and interpretable knowledge, rather than the identification of patterns or acceleration of methods .…”

Design of Optimum Zeolite Pore System for Central Hydrocracking of Long-Chain n-Alkanes based on a Single-Event Microkinetic Model

“…Optimization of catalysts and catalytic performance has for a long time been a trial and error procedure involving synthesis and performance testing activities [34,35,42]. Fundamental kinetic modeling is now entering the scene as a third activity enabling to give 'smarter' feedback from the catalyst performance testing to the synthesis, vide Fig.…”