metadata
dataset_info:
config_name: spectral-data-790k
features:
- name: msms_positive_10ev
sequence:
sequence: float64
- name: msms_positive_20ev
sequence:
sequence: float64
- name: msms_positive_40ev
sequence:
sequence: float64
- name: msms_negative_10ev
sequence:
sequence: float64
- name: msms_negative_20ev
sequence:
sequence: float64
- name: msms_negative_40ev
sequence:
sequence: float64
- name: smiles
dtype: string
- name: hsqc_nmr_peaks
list:
- name: 13C_centroid
dtype: float64
- name: 13C_max
dtype: float64
- name: 13C_min
dtype: float64
- name: 1H_centroid
dtype: float64
- name: 1H_max
dtype: float64
- name: 1H_min
dtype: float64
- name: nH
dtype: float64
- name: h_nmr_peaks
list:
- name: category
dtype: string
- name: centroid
dtype: float64
- name: delta
dtype: float64
- name: j_values
dtype: string
- name: nH
dtype: int64
- name: rangeMax
dtype: float64
- name: rangeMin
dtype: float64
- name: c_nmr_peaks
list:
- name: delta (ppm)
dtype: float64
- name: integral
dtype: float64
- name: intensity
dtype: float64
- name: width (ppm)
dtype: float64
- name: ir_spectra
sequence: float32
- name: msms_fragments_negative
sequence:
sequence: string
- name: molecular_formula
dtype: string
- name: __index_level_0__
dtype: int64
splits:
- name: train
num_bytes: 9223858868
num_examples: 794403
download_size: 5882809374
dataset_size: 9223858868
configs:
- config_name: spectral-data-790k
data_files:
- split: train
path: spectral-data-790k/train-*