Methods for adapting virtual environments to the challenges of efficient digitization strategies in synthetic chemistry / Yu-chie Huang.

Intro
1 Introduction
2 Background
2.1 Cheminformatics
2.2 Structure Elucidation by Spectra
2.2.1 Spectrum Viewers and Editors
2.2.2 Structure Elucidation Methods
2.3 Synthesis and Retrosynthetic Predictions
2.3.1 Template Model
2.3.2 Translation Model
2.3.3 Graph Model
2.4 Reporting
3 Aim
4 Main Part - ChemSpectra
4.1 Overview
4.2 React-spectra-editor
4.2.1 Spectrum Page
4.2.2 Data Input
4.2.3 Control Panel
4.2.4 Editing in the Main Editor
4.2.5 Analysis Panel
4.3 Chem-spectra-client
4.4 Chem-spectra-app
4.4.1 Spectra Transformation
4.4.2 Spectra Inference
4.5 Building IR Inference Models
4.5.1 Data Source
4.5.2 Spectrum Preprocessing
4.5.3 Functional Group Extraction
4.5.4 Deep Learning Models
4.5.5 Model Training and Verification
4.6 Chem-spectra-deep-ir
4.7 Chemotion-ELN Integration
4.8 Quality Assurance - Quality Control and Quick Check
4.8.1 Overview
4.8.2 Analysis Detail
4.9 Discussion
5 Main Part - Reaction Prediction
5.1 Reaction Template
5.2 Template Extraction
5.2.1 Data Cleaning
5.2.2 Atom Mapping
5.2.3 Core Extraction
5.2.4 Neighbor Extraction
5.3 Template Verification - Restoration
5.4 Predictions
5.4.1 Temperature Prediction
5.4.2 Template Prediction
5.5 Discussion
6 Main Part - Reporting
6.1 Report Types
6.1.1 Standard Report
6.1.2 Supporting Information
6.2 User Interface
6.3 Libraries
6.3.1 RInChI Ruby Binding
6.3.2 ChemDraw Embedding
6.4 Discussion
7 Summary
7.1 ChemSpectra
7.2 Reaction Predictions
7.3 Reporting
8 Abbreviations
9 Literature
10 Appendix
10.1 Accuracies of Functional Group Predictions
10.2 Curriculum Vitae
10.3 Acknowledgements.