Pulse, Parse, and Ponder: Using Invisible XML to Dissect a Scientific Domain Specific Language.

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Computational Chemistry

Background:

• Specialized scientific file formats and programming languages often hinder data accessibility and interpretation.
• Improving the interpretability of these formats is crucial for enhancing scientific reproducibility and utility.
• Nuclear Magnetic Resonance (NMR) spectroscopy relies on domain-specific languages like Bruker Pulse Programming Language.

Purpose of the Study:

• To explore the application of Invisible XML (iXML) for parsing the Bruker Pulse Programming Language.
• To demonstrate how iXML can make specialized scientific data more accessible and interpretable.
• To serve as a test case for the iXML parsing approach in a scientific context.

Main Methods:

• Development of an iXML grammar specifically for the Bruker Pulse Programming Language.
• Application of the iXML grammar to parse NMR experimental data files.
• Analysis of challenges and development of solutions for applying iXML to this domain-specific language.

Main Results:

• Successful application of iXML to parse the Bruker Pulse Programming Language.
• Facilitation of easier and more automated comparison and analysis of NMR experiments.
• Demonstration of iXML as a viable tool for scientific data parsing.

Conclusions:

• iXML parsing offers a promising approach to enhance the accessibility and utility of scientific data.
• The developed grammar aids in automated analysis and comparison of NMR experiments.
• Addressing challenges in iXML application can improve its broader use in scientific data management.