Agent input data
输入为 stereochemical_identity_input.zip，解压到 /app/input 后包含：
- 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。
- nmr_1h_peaklist.csv：7 行；δH 1.50–7.39 ppm、积分、多重性、J 和线宽。
- nmr_13c_peaklist.csv：9 行；δC 24.10–156.60 ppm 和 DEPT 类型。
- 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。
- 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%。
- 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。
- 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。
- 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。
- 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。
- 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 |