File size: 5,453 Bytes
f7a43ab | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 | # Agent input data
输入为 stereochemical_identity_input.zip，解压到 /app/input 后包含：
1. candidate_structures.csv：8 行；候选编号、名称、共同分子式、取代代码、R/S、isomeric SMILES、分子量和理论质量。
2. nmr_1h_peaklist.csv：7 行；δH 1.50–7.39 ppm、积分、多重性、J 和线宽。
3. nmr_13c_peaklist.csv：9 行；δC 24.10–156.60 ppm 和 DEPT 类型。
4. nmr_2d_correlations.csv：27 行；6 个 HSQC、2 个 COSY 和 19 个 HMBC 峰间相关，未附原子归属。
5. hrms_isotope_profile.csv：12 行；3 次扫描×4 个同位素峰，m/z 约 252.98–255.98，相对强度约 9.5–100%。
6. chiral_hplc_peaks.csv：23 行；外消旋体、R 对照品、三针样品和两针加标，含 A/B 和独立 U1 峰的保留时间与面积。
7. qnmr_integrals.csv：15 行；3 个样品谱×5 个积分区，中心位移、积分宽度、积分和多重性。
8. qnmr_metadata.csv：3 行；样品/二甲基砜内标称量、内标纯度、溶剂、温度、弛豫延迟和扫描数。
9. reference_peak_library.csv：3 行；二甲基砜内标及起始酮 COCH3/OCH3 的位移、质子数和分子量。
10. analysis_config.json：原子编号、HRMS/手性色谱方法和公开 QC 条件；README_input.md：反应背景、峰表口径、变异与数据来源。
所有 CSV 为 UTF-8 且无空单元格；位移 ppm、耦合 Hz、保留时间 min、面积 mAU·s、质量 mg。A/B 只是色谱标签，U1 不是对映体峰。
## Annotator input notes
# Orthogonal identity package for an asymmetric ketone reduction product
The isolated material came from asymmetric reduction of a bromo-methoxy acetophenone. Eight same-formula candidate regioisomers/enantiomers are supplied. Atom numbering is defined in analysis_config.json. The NMR package contains processed peak lists and correlation picks rather than vendor binary spectra; no atom assignment is embedded in those tables.
Chiral HPLC includes a racemic bracket, a certified R reference, three product injections, and two product-plus-R-reference spikes. Peak labels A and B are chromatographic labels only. U1 is a resolved non-enantiomer impurity and must not enter the enantiomer normalization.
qNMR was acquired under long-delay conditions with dimethyl sulfone as internal standard. The starting ketone reference has both a carbonyl methyl signal and a methoxy signal. Product and starting ketone methoxy resonances are not resolved in the assay spectra; the integration table does not supply an exclusion or truth label.
The dataset contains realistic mass drift, isotope-ratio variation, retention-time drift, injection-area variation, weighing variation, and integration noise. It is a physics- and metrology-based simulation informed by public NMR, chiral HPLC, and qNMR practice. It contains no private compound, laboratory, organization, or proprietary method data.
## File inventory
| file | bytes |
|---|---:|
| `README_input.md` | 1396 |
| `analysis_config.json` | 1100 |
| `candidate_structures.csv` | 1127 |
| `chiral_hplc_peaks.csv` | 1600 |
| `hrms_isotope_profile.csv` | 671 |
| `nmr_13c_peaklist.csv` | 155 |
| `nmr_1h_peaklist.csv` | 273 |
| `nmr_2d_correlations.csv` | 625 |
| `qnmr_integrals.csv` | 976 |
| `qnmr_metadata.csv` | 274 |
| `reference_peak_library.csv` | 179 |
## Computed numeric profile
### `candidate_structures.csv`
Rows: 8; columns: 9.
| column | min | max | missing |
|---|---:|---:|---:|
| `molecular_weight_g_mol` | 231.09 | 231.09 | 0 |
| `neutral_monoisotopic_mass` | 229.99424 | 229.99424 | 0 |
| `theoretical_sodium_adduct_mz` | 252.98346 | 252.98346 | 0 |
### `chiral_hplc_peaks.csv`
Rows: 23; columns: 6.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `retention_time_min` | 7.8044038 | 10.741539 | 0 |
| `area_mAU_s` | 2500.6897 | 996760.16 | 0 |
### `hrms_isotope_profile.csv`
Rows: 12; columns: 5.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `mz` | 252.98342 | 255.98487 | 0 |
| `relative_intensity_percent` | 9.6322968 | 101.01759 | 0 |
### `nmr_13c_peaklist.csv`
Rows: 9; columns: 3.
| column | min | max | missing |
|---|---:|---:|---:|
| `delta_ppm` | 24.1 | 156.6 | 0 |
### `nmr_1h_peaklist.csv`
Rows: 7; columns: 7.
| column | min | max | missing |
|---|---:|---:|---:|
| `delta_ppm` | 1.5 | 7.39 | 0 |
| `integral_H` | 0.83 | 3.04 | 0 |
| `J1_Hz` | 0 | 8.3 | 0 |
| `J2_Hz` | 0 | 1.9 | 0 |
| `linewidth_Hz` | 1 | 8.5 | 0 |
### `nmr_2d_correlations.csv`
Rows: 27; columns: 4.
No numeric columns detected.
### `qnmr_integrals.csv`
Rows: 15; columns: 7.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `center_ppm` | 1.4974465 | 5.1232657 | 0 |
| `integration_width_ppm` | 0.05 | 0.08 | 0 |
| `integral` | 0.044762377 | 5.9999804 | 0 |
### `qnmr_metadata.csv`
Rows: 3; columns: 9.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `sample_mass_mg` | 19.94 | 20.12 | 0 |
| `standard_mass_mg` | 7.98 | 8.04 | 0 |
| `standard_purity_percent` | 99.8 | 99.8 | 0 |
| `temperature_C` | 25 | 25 | 0 |
| `relaxation_delay_s` | 60 | 60 | 0 |
| `number_of_scans` | 32 | 32 | 0 |
### `reference_peak_library.csv`
Rows: 3; columns: 5.
| column | min | max | missing |
|---|---:|---:|---:|
| `delta_ppm` | 2.56 | 3.88 | 0 |
| `proton_count` | 3 | 6 | 0 |
| `molecular_weight_g_mol` | 94.13 | 229.07 | 0 |
|