# 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 |