Methods for adapting virtual environments to the challenges of efficient digitization strategies in synthetic chemistry
By (author) Yu-Chieh Huang
Paperback (Published)
(February 2020)
ISBN: 9783832550523
5.71 x 8.27 inches
Price: $70.00
Out of stock
In the context of this dissertation, methods were investigated that can contribute to a successful digitization strategy in experimental synthetic chemistry. Three areas were identified which could support a change in the current documentation and working methods. These are (1) the development of software for the processing of spectroscopic data and the comparison of the extracted results with the in silico predictions of the target compounds, (2) the generation of ML-based predictions for reaction control (reaction templates and reaction temperature) and (3) the automatic generation of reports from entries of an electronic laboratory journal. The work is a contribution to improve, facilitate, and accelerate scientific work in chemistry. Im Rahmen dieser Dissertation wurden Methoden untersucht, die zu einer erfolgreichen Digitalisierungsstrategie in der experimentellen synthetischen Chemie beitragen konnen. Es wurden drei Bereiche identifiziert, die hier insbesondere eine Veranderung der aktuellen Dokumentations- und Arbeitsweise unterstutzen konnen. Dies sind (1) die Entwicklung von Software zur Bearbeitung von spektroskopischen Daten und dem Ableich der extrahierten Ergebnisse mit den in silico-Vorhersagen der Zielverbindungen, (2) die Generierung von ML-basierten Vorhersagen fur die Reaktionsfuhrung (Reaktionstemplates und Reaktionstemperatur) und (3) die automatische Erstellung von Berichten aus Eintragen eines elektronischen Laborjournals. Die entwickelten Modelle werden jeweils diskutiert und analysiert.
- By (author) Yu-Chieh Huang
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