| { |
| "files": [ |
| { |
| "both_modality_usable_count": 212440, |
| "bytes": 31932859, |
| "c_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 263, |
| "null_record_count": 0, |
| "shift_max": 640221.0, |
| "shift_min": 0.005, |
| "total_peak_count": 3287622 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 46738, |
| "bd": 297, |
| "br": 11663, |
| "d": 404627, |
| "dd": 157466, |
| "ddd": 26387, |
| "dddd": 2183, |
| "ddp": 586, |
| "ddq": 509, |
| "ddt": 6004, |
| "dq": 4976, |
| "dqd": 251, |
| "dt": 20837, |
| "m": 625188, |
| "q": 26228, |
| "qd": 2210, |
| "quint": 3162, |
| "s": 378806, |
| "sept": 1638, |
| "t": 155463, |
| "td": 19049, |
| "tt": 3799 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 34, |
| "null_record_count": 0, |
| "shift_max": 20130.26, |
| "shift_min": -15.0, |
| "total_peak_count": 1898067 |
| }, |
| "path": "datasets/nmrtrans/all.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 0 |
| }, |
| "proton_j_values": { |
| "empty_count": 1053267, |
| "nonempty_count": 844800, |
| "null_count": 0 |
| }, |
| "records_fully_validated": true, |
| "row_groups": 5, |
| "rows": 212440, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "converter": "convert_nmrtrans.py", |
| "rdkit_version": "2026.03.4", |
| "source_dataset": "NMRTrans-NMRSpec" |
| }, |
| "source_values": { |
| "NMRTrans-NMRSpec": 212440 |
| } |
| }, |
| { |
| "both_modality_usable_count": 21298, |
| "bytes": 3286500, |
| "c_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 71, |
| "null_record_count": 0, |
| "shift_max": 39353.0, |
| "shift_min": 0.03, |
| "total_peak_count": 329075 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 4933, |
| "bd": 35, |
| "br": 1188, |
| "d": 40412, |
| "dd": 15740, |
| "ddd": 2554, |
| "dddd": 227, |
| "ddp": 67, |
| "ddq": 49, |
| "ddt": 584, |
| "dq": 493, |
| "dqd": 37, |
| "dt": 2100, |
| "m": 62783, |
| "q": 2688, |
| "qd": 226, |
| "quint": 304, |
| "s": 37971, |
| "sept": 174, |
| "t": 15352, |
| "td": 1914, |
| "tt": 374 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 34, |
| "null_record_count": 0, |
| "shift_max": 3437.0, |
| "shift_min": -8.42, |
| "total_peak_count": 190205 |
| }, |
| "path": "datasets/nmrtrans/test.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 0 |
| }, |
| "proton_j_values": { |
| "empty_count": 105859, |
| "nonempty_count": 84346, |
| "null_count": 0 |
| }, |
| "records_fully_validated": true, |
| "row_groups": 1, |
| "rows": 21298, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "converter": "convert_nmrtrans.py", |
| "rdkit_version": "2026.03.4", |
| "source_dataset": "NMRTrans-NMRSpec" |
| }, |
| "source_values": { |
| "NMRTrans-NMRSpec": 21298 |
| } |
| }, |
| { |
| "both_modality_usable_count": 169863, |
| "bytes": 25570550, |
| "c_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 263, |
| "null_record_count": 0, |
| "shift_max": 640221.0, |
| "shift_min": 0.005, |
| "total_peak_count": 2630550 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 37224, |
| "bd": 224, |
| "br": 9243, |
| "d": 323571, |
| "dd": 125863, |
| "ddd": 21190, |
| "dddd": 1735, |
| "ddp": 468, |
| "ddq": 410, |
| "ddt": 4844, |
| "dq": 3990, |
| "dqd": 188, |
| "dt": 16630, |
| "m": 500004, |
| "q": 20965, |
| "qd": 1782, |
| "quint": 2557, |
| "s": 303294, |
| "sept": 1305, |
| "t": 124579, |
| "td": 15288, |
| "tt": 3030 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 29, |
| "null_record_count": 0, |
| "shift_max": 20130.26, |
| "shift_min": -15.0, |
| "total_peak_count": 1518384 |
| }, |
| "path": "datasets/nmrtrans/train.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 0 |
| }, |
| "proton_j_values": { |
| "empty_count": 842543, |
| "nonempty_count": 675841, |
| "null_count": 0 |
| }, |
| "records_fully_validated": true, |
| "row_groups": 4, |
| "rows": 169863, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "converter": "convert_nmrtrans.py", |
| "rdkit_version": "2026.03.4", |
| "source_dataset": "NMRTrans-NMRSpec" |
| }, |
| "source_values": { |
| "NMRTrans-NMRSpec": 169863 |
| } |
| }, |
| { |
| "both_modality_usable_count": 21279, |
| "bytes": 3271166, |
| "c_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 72, |
| "null_record_count": 0, |
| "shift_max": 129396.0, |
| "shift_min": 0.006, |
| "total_peak_count": 327997 |
| }, |
| "canonical_multiplicity_counts": { |
| "<unk>": 4581, |
| "bd": 38, |
| "br": 1232, |
| "d": 40644, |
| "dd": 15863, |
| "ddd": 2643, |
| "dddd": 221, |
| "ddp": 51, |
| "ddq": 50, |
| "ddt": 576, |
| "dq": 493, |
| "dqd": 26, |
| "dt": 2107, |
| "m": 62401, |
| "q": 2575, |
| "qd": 202, |
| "quint": 301, |
| "s": 37541, |
| "sept": 159, |
| "t": 15532, |
| "td": 1847, |
| "tt": 395 |
| }, |
| "duplicate_record_id_count": null, |
| "duplicate_record_ids_checked": false, |
| "h_nmr_peaks": { |
| "empty_record_count": 0, |
| "maximum_peaks_per_record": 26, |
| "null_record_count": 0, |
| "shift_max": 2040.0, |
| "shift_min": -12.0, |
| "total_peak_count": 189478 |
| }, |
| "path": "datasets/nmrtrans/val.parquet", |
| "proton_integration": { |
| "null_count": 0, |
| "zero_count": 0 |
| }, |
| "proton_j_values": { |
| "empty_count": 104865, |
| "nonempty_count": 84613, |
| "null_count": 0 |
| }, |
| "records_fully_validated": true, |
| "row_groups": 1, |
| "rows": 21279, |
| "schema_matches_canonical": true, |
| "schema_metadata": { |
| "canonical_schema_version": "2", |
| "converter": "convert_nmrtrans.py", |
| "rdkit_version": "2026.03.4", |
| "source_dataset": "NMRTrans-NMRSpec" |
| }, |
| "source_values": { |
| "NMRTrans-NMRSpec": 21279 |
| } |
| } |
| ] |
| } |
|
|
