Lupulus L.It shows how a minimal nmrML file as generated by the Vendor to nmrML converter looks like.
This spectrum is from a metabolomic profiling experiment Humulus Example 1: A hop metabolite profiling experiment (Varian/Agilent), raw FID data.With these diverse use cases we hope to illustrate the versatileness of the nmrML data standard. 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,Įxample 4: representing a complex biosample spectrum with quantification information added to many identified molecules with Bayesil,Įxample 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.
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