nmrML Example Instances

We here introduce six example nmrML data sets that were selected to show the expressivity of the nmrML format along different application settings such as Example 1: minimal raw data capture,Example 2: processed 1R spectrum inclusion, Example 3: single reference compound capture with complete compound peak annotations using NMR Assign, Example 4: representing a complex biosample spectrum with quantification information added to many identified molecules with Bayesil, Example 5: capturing a dataset that was drawn from the Metabolights repository, and Example 6: an example to illustrate 2D NMR spectrum capture for a HSQC experiment. With these diverse use cases we hope to illustrate the versatileness of the nmrML data standard.

View more examples in the GitHub repository and on the documentation pages.