NMR Metabolomics

This example refers to an NMR dataset for metabolite profiling that was collected on Bruker 600 with a 5-mm TCI probe for CMP002 on 07/21/22. This is the name of the root directory that holds all NMR files generated for a dataset. Within this directory/folder, there are subfolders that are labeled numerically (1,2,3 ....) that contain the data generated for each sample x experiment. A metadata file provides sampleIDs, grouping information, and experiment information for each folder.

Field Definitions

1. Dataset Number (Dataset_No):

   • All C-CoMP datasets will be assigned an internal dataset number. Please request this number on the #dataset_number_requests slack channel following the instructions provided above.

   • Metadata about the dataset (including Dataset number, method type, and data storage location) will be recorded in the C-CoMP Data Catalog.

2. Date (format: mmddyy)

   • The date when the file was generated (the date of the instrument run)

3. NMR Spectrometer Type (NMRSpectrometerID)

4. Probe Type (ProbeID)

5. Experiment Type (ExperimentTypeID):

   • This field will be either P (Profiling using one-dimensional experiments or J-resolved experiment) or A (Annotation using two-dimensional experiments).