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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. 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. 2.
    Date (format: mmddyy)
    • The date when the file was generated (the date of the instrument run)
  3. 3.
    NMR Spectrometer Type (NMRSpectrometerID)
  4. 4.
    Probe Type (ProbeID)
  5. 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).