|
|
--- |
|
|
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-* |
|
|
--- |
|
|
|
