mahynski/bmrb-hsqc-nmr-1H13C

Summary

This is a set of Heteronuclear single quantum coherence spectroscopy (HSQC) nuclear magnetic resonance (NMR) spectra for various biological molecules. Specifically, these are 1H-13C spectra. The "train" fold originates from the Biological Magnetic Resonance Data Bank, while the "test" fold corresponds to measurements of fish liver.

HSQC NMR spectra are 2D spectra with an intensity recorded for each point in 2D space. These results were collected using a Bruker instrument and the raw data can be read with python using the nmrglue package.

Intended Use

This dataset is meant to accompany FINCHnmr as an example library. The samples in the "train" fold are intended to be a library while the samples in the "test" fold are intended to be example identification targets.

See HuggingFace documentation on loading a dataset from the hub. However, the easiest way to access this dataset is by using the datasets package:

from datasets import load_dataset

nmr_dataset = load_dataset(
  "mahynski/bmrb-hsqc-nmr-1H13C", 
  split="train",
  token="hf_*", # Enter your own token here
  trust_remote_code=True, # This is important to include
  name='pathnames' # This is the default
)