File size: 5,504 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 | # Agent input data
输入为 crystallization_PAT_input.zip，解压到 /app/input 后包含：
1. process_time_series.csv：5412 行（12 runs×451 points）；含 profile、seeded、replicate、time、temperature、antisolvent volume/fraction、ATR absorbance 和六个 FBRM chord-count bins。
2. atr_calibration.csv：135 行；已知浓度、温度、反溶剂比例与 ATR 响应的三重复标定。
3. solubility_surface.csv：72 行；温度×反溶剂组成的平衡溶解度三重复数据。
4. fbrm_mass_calibration.csv：63 行；已知固含量、不同计数水平和六弦长区间，用于本探针/晶习的三阶矩标定。
5. run_metadata.csv：12 行；初始体积/浓度、种晶质量与 D50 chord、加料终点和目标反溶剂体积。
6. endpoint_hplc.csv：12 行；90 min 母液浓度、重复性和方法说明。
7. analysis_config.json：弦长区间、持续成核判据、机制分类、工艺选择准则和公开 QC 阈值。
8. README_input.md：PAT 口径、变异、仿真依据和敏感性说明。
CSV 为 UTF-8 且无缺失值。过程数据每 0.2 min 同步采集一次：time 0–90 min、temperature 20–45 °C、antisolvent volume 0–0.60 L、antisolvent fraction 0–0.375、ATR absorbance 0.165–0.562 AU、各弦长区间计数 0–4375 s⁻¹。ATR 标定覆盖 30–110 g/L、20–40 °C 和 0–0.36 反溶剂分数；溶解度数据覆盖 20–45 °C、0–0.36 和约 23–110 g/L；FBRM 标定固含量为 0–68 g/L。浓度/固含量单位 g/L，弦长单位 µm。
## Annotator input notes
# Antisolvent crystallization PAT dataset
Twelve batch runs combine FAST, MEDIUM, and SLOW antisolvent-addition profiles with seeded and unseeded operation. Each condition has two independently prepared repeats and 451 synchronized time points. The PAT export contains temperature, antisolvent addition, a single-component ATR-FTIR response, and six FBRM chord-count bins.
ATR response depends on concentration, temperature, and mixed-solvent composition. FBRM reports chord counts rather than sieve particle diameters or crystal mass. A separate suspension calibration links the third chord moment to solids for this probe, optical regime, and crystal habit. Seeded runs begin with a real chord population and seed mass that must be treated as baseline before new nucleation is assessed.
The data contain calibration noise, measurement noise, run-to-run addition and seed variation, primary/secondary nucleation signatures, crystal growth, and count loss during agglomeration. No row contains the hidden dissolved concentration, true crystal mass, onset time, regime, recommendation, or an artificial exclusion label.
This is a population- and mass-balance-based synthetic dataset informed by published ATR-FTIR/FBRM crystallization PAT workflows. It contains no private API, product, or laboratory data. The exact realization remains in the benchmark owner's generation source.
## File inventory
| file | bytes |
|---|---:|
| `README_input.md` | 1393 |
| `analysis_config.json` | 1187 |
| `atr_calibration.csv` | 7705 |
| `endpoint_hplc.csv` | 964 |
| `fbrm_mass_calibration.csv` | 3184 |
| `process_time_series.csv` | 727478 |
| `run_metadata.csv` | 1282 |
| `solubility_surface.csv` | 3372 |
## Computed numeric profile
### `atr_calibration.csv`
Rows: 135; columns: 5.
| column | min | max | missing |
|---|---:|---:|---:|
| `solute_concentration_g_L` | 30 | 110 | 0 |
| `temperature_C` | 20 | 40 | 0 |
| `antisolvent_fraction` | 0 | 0.36 | 0 |
| `ATR_absorbance_AU` | 0.16204759 | 0.64587433 | 0 |
### `endpoint_hplc.csv`
Rows: 12; columns: 5.
| column | min | max | missing |
|---|---:|---:|---:|
| `sample_time_min` | 90 | 90 | 0 |
| `mother_liquor_concentration_g_L` | 22.763925 | 26.526188 | 0 |
| `HPLC_repeatability_sd_g_L` | 0.35 | 0.35 | 0 |
### `fbrm_mass_calibration.csv`
Rows: 63; columns: 9.
| column | min | max | missing |
|---|---:|---:|---:|
| `known_solids_g_L` | 0 | 68 | 0 |
| `replicate` | 1 | 3 | 0 |
| `count_1_10_um_per_s` | 0 | 7127 | 0 |
| `count_10_30_um_per_s` | 1 | 10162 | 0 |
| `count_30_60_um_per_s` | 0 | 4391 | 0 |
| `count_60_120_um_per_s` | 0 | 571 | 0 |
| `count_120_250_um_per_s` | 0 | 24 | 0 |
| `count_250_500_um_per_s` | 0 | 0 | 0 |
### `process_time_series.csv`
Rows: 5412; columns: 15.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 2 | 0 |
| `time_min` | 0 | 90 | 0 |
| `temperature_C` | 20 | 45 | 0 |
| `antisolvent_volume_L` | 0 | 0.6 | 0 |
| `antisolvent_fraction` | 0 | 0.375 | 0 |
| `ATR_absorbance_AU` | 0.16468328 | 0.56177222 | 0 |
| `count_1_10_um_per_s` | 0 | 2398 | 0 |
| `count_10_30_um_per_s` | 0 | 4375 | 0 |
| `count_30_60_um_per_s` | 0 | 1980 | 0 |
| `count_60_120_um_per_s` | 0 | 394 | 0 |
| `count_120_250_um_per_s` | 0 | 24 | 0 |
| `count_250_500_um_per_s` | 0 | 2 | 0 |
### `run_metadata.csv`
Rows: 12; columns: 10.
| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 2 | 0 |
| `initial_solution_volume_L` | 1 | 1 | 0 |
| `initial_solute_concentration_g_L` | 104.69172 | 106.10257 | 0 |
| `seed_mass_g` | 0 | 2.0902331 | 0 |
| `seed_D50_chord_um` | 0 | 92 | 0 |
| `antisolvent_addition_end_min` | 19.700471 | 65.33977 | 0 |
| `target_antisolvent_volume_L` | 0.6 | 0.6 | 0 |
### `solubility_surface.csv`
Rows: 72; columns: 4.
| column | min | max | missing |
|---|---:|---:|---:|
| `temperature_C` | 20 | 45 | 0 |
| `antisolvent_fraction` | 0 | 0.36 | 0 |
| `solubility_g_L` | 23.29126 | 110.07093 | 0 |
|