SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D...

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Analytical Chemistry

Background:

• Constitutional isomer verification using Nuclear Magnetic Resonance (NMR) spectroscopy is often a manual and time-consuming process.
• Challenges include managing data from multiple NMR experiments and subsequent verification of assignments by other researchers.

Purpose of the Study:

• To develop a graphical interactive approach to streamline constitutional isomer verification using NMR data.
• To overcome the limitations of manual data analysis and improve the reproducibility of NMR assignment verification.

Main Methods:

• Utilized graph network visualization concepts to represent NMR data.
• Developed an interactive graphical interface to link different NMR experiments to the molecule of interest.
• Created a proof-of-concept program named 'simpleNMR' in Python.

Main Results:

• The graphical approach visually represents the connections between various NMR experiments and the molecular structure.
• Interactive features allow users to easily validate, correct, and understand NMR assignments.
• Demonstrated a more intuitive and efficient method for constitutional isomer verification.

Conclusions:

• The developed graphical interactive approach significantly simplifies constitutional isomer verification using NMR data.
• This method enhances the clarity of NMR analysis and facilitates easier validation and correction of assignments.
• The 'simpleNMR' program serves as a practical illustration of this innovative approach.