# Agent input data

输入 zip 为 itc_proton_linkage_input.zip，解压后包含：
1. itc_integrated_heats.csv：432 行；4 buffers × 3 replicates × 18 injections × 2 run types。字段含 buffer_id、replicate、run_id、run_type、injection_index、单针/累计进样体积、observed_heat_uJ 和 heat_sd_uJ。binding 与 dilution_blank 各 216 行，无缺失值，不提供剔除标签。
2. run_metadata.csv：12 行；给出 binding/blank run 配对、池体积、实测受体/配体浓度、温度、pH、离子强度、缓冲液电离焓和样品批号。
3. analysis_config.json：一位点口径、恒池体积溢流约定、质子耦联符号、sample SD 定义和验收阈值。
4. README_input.md：实验设计、单位、配对空白、实测浓度优先级和质子摄取方向说明。
所有 CSV 为 UTF-8 逗号分隔。数据依据有限体积一位点平衡、缓冲液质子交换热、稀释热、实测浓度差异和非零量热噪声仿真，不含化合物私密结构或未公开实验。

## Annotator input notes

# Multi-buffer ITC dataset

A model ligand-receptor interaction was measured at 298.15 K and pH 7.40 in PIPES, MOPS, HEPES and TRIS. Ionic strength was held at 150 mM. Three independent receptor and ligand preparations were titrated in every buffer. Each binding run has a same-buffer, same-replicate dilution blank with the same 18-injection schedule; no injection is pre-labelled for exclusion.

`itc_integrated_heats.csv` contains integrated heats in microjoules and one-sigma heat uncertainties. `run_metadata.csv` contains the measured cell and syringe concentrations, cell volume, temperature, buffer ionization enthalpy and exact binding/blank pairing. Concentrations in metadata are the values to use; nominal concentrations should not replace them.

The cell is treated as a constant-volume vessel with overflow after each injection. Positive proton-linkage slope means that complex formation takes up protons and the buffer supplies them by deprotonation. The reported buffer ionization enthalpies use that sign convention. Acceptance limits and the sample-SD definition are in `analysis_config.json`.

The records are physics-based synthetic ITC data generated from finite-volume one-site equilibria, buffer-linked proton uptake, measured concentration variation, dilution heats and nonzero calorimetric noise. They contain no private compound structure, customer sample, personnel or unpublished experiment.


## File inventory

| file | bytes |
|---|---:|
| `README_input.md` | 1429 |
| `analysis_config.json` | 741 |
| `itc_integrated_heats.csv` | 30503 |
| `run_metadata.csv` | 1683 |

## Computed numeric profile

### `itc_integrated_heats.csv`

Rows: 432; columns: 9.

| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `injection_index` | 1 | 18 | 0 |
| `injection_volume_uL` | 2 | 2 | 0 |
| `cumulative_injection_volume_uL` | 2 | 36 | 0 |
| `observed_heat_uJ` | -11.859613 | -0.052787161 | 0 |
| `heat_sd_uJ` | 0.08 | 0.12 | 0 |

### `run_metadata.csv`

Rows: 12; columns: 13.

| column | min | max | missing |
|---|---:|---:|---:|
| `replicate` | 1 | 3 | 0 |
| `cell_volume_uL` | 200 | 200 | 0 |
| `receptor_concentration_uM` | 19.934832 | 20.12858 | 0 |
| `ligand_syringe_concentration_uM` | 248.61053 | 251.83422 | 0 |
| `temperature_K` | 298.15 | 298.15 | 0 |
| `pH` | 7.4 | 7.4 | 0 |
| `ionic_strength_mM` | 150 | 150 | 0 |
| `buffer_ionization_enthalpy_kJ_mol` | 11.6 | 47.45 | 0 |