字段信息
字段按可用性分组。reserved 字段属于为数据库可持续发展而设计的语义 schema，本版没有数据，但保留其定义以支持后续扩展；默认隐藏。
化合物字段
| 字段 | 类型 | Non-null | 说明 |
|---|---|---|---|
| molecule_uid | VARCHAR | 1,391,199 | 化合物主键：完整 InChIKey、脂类简写、名称键或登记号 Canonical compound key: full InChIKey, lipid shorthand, name key, or registry id |
| uuid_type | VARCHAR | 1,391,199 | molecule_uid 的类型：inchikey / lipidkey / namekey / registry Type of molecule_uid: inchikey / lipidkey / namekey / registry |
| uid_source | VARCHAR | 1,391,199 | 生成 molecule_uid 所用的原始字符串 Raw source string from which molecule_uid was derived |
| inchikey | VARCHAR | 1,067,791 | 完整 27 位 InChIKey（含立体化学） Full 27-character InChIKey including stereochemistry |
| inchi | VARCHAR | 767,675 | InChI 字符串 InChI string |
| smiles | VARCHAR[] | 1,334,186 | SMILES 字符串（列表） SMILES strings (list) |
| smiles_canonical | VARCHAR | 540,042 | 规范化 SMILES；结构无法解析时为 UNPARSABLE Canonicalised SMILES; UNPARSABLE when structure could not be parsed |
| formula | VARCHAR | 1,075,625 | 分子式 Molecular formula |
| molecular_weight | DOUBLE | 304,858 | 分子量（Da） Molecular weight (Da) |
| exact_mass | DOUBLE | 747,076 | 单同位素中性质量（Da） Monoisotopic neutral mass (Da) |
| charge | BIGINT | 24,884 | 净形式电荷 Net formal charge |
| name | VARCHAR[] | 1,391,138 | 化合物名称（列表） Compound names (list) |
| iupac_name | VARCHAR[] | 301,462 | IUPAC 名称（列表） IUPAC names (list) |
| synonyms | VARCHAR[] | 952,894 | 别名（列表） Synonyms (list) |
| kingdom | VARCHAR | 23,788 | ClassyFire 界 ClassyFire kingdom |
| superclass | VARCHAR | 33,629 | ClassyFire 超类 ClassyFire superclass |
| class | VARCHAR | 33,484 | ClassyFire 类 ClassyFire class |
| subclass | VARCHAR | 28,263 | ClassyFire 亚类 ClassyFire subclass |
| direct_parent | VARCHAR | 33,581 | ClassyFire 直接母体 ClassyFire direct parent |
| molecular_framework | VARCHAR | 29,994 | ClassyFire 分子骨架 ClassyFire molecular framework |
| taxonomy_alternative_parents | VARCHAR[] | 14,479 | ClassyFire 替代母体 ClassyFire alternative parents |
| taxonomy_substituents | VARCHAR[] | 14,537 | ClassyFire 取代基 ClassyFire substituents |
| taxonomy_external_descriptors | VARCHAR[] | 6,146 | ClassyFire 外部描述符 ClassyFire external descriptors |
| state | VARCHAR | 5,730 | 来源报告的物理状态 Physical state reported by source |
| logp | DOUBLE | 55,877 | 预测 logP Predicted logP |
| logs | DOUBLE | 0 | 预测 logS Predicted logS |
| pka_acidic | DOUBLE | 0 | 预测酸性 pKa Predicted acidic pKa |
| pka_basic | DOUBLE | 0 | 预测碱性 pKa Predicted basic pKa |
| hba | DOUBLE | 48,876 | 氢键受体数 Hydrogen-bond acceptors |
| hbd | DOUBLE | 48,876 | 氢键供体数 Hydrogen-bond donors |
| tpsa | DOUBLE | 48,876 | 拓扑极性表面积 Topological polar surface area |
| water_solubility | DOUBLE | 0 | 实验水溶性 Experimental water solubility |
| melting_point | DOUBLE | 0 | 熔点 Melting point |
| boiling_point | DOUBLE | 0 | 沸点 Boiling point |
| source_category | VARCHAR[] | 29,192 | 该化合物涉及的宿主类群（plant / animal / fungi / bacterium / human / microbe） Organism classes reported for this compound (plant / animal / fungi / bacterium / human / microbe) |
| molecule_type | VARCHAR | 30,807 | 实体类型：small_molecule / protein / biotech / oligonucleotide / oligosaccharide Entity type: small_molecule / protein / biotech / oligonucleotide / oligosaccharide |
| origin | VARCHAR | 26 | 来源标注的内源/外源 Exogenous vs endogenous annotation from source |
| max_phase | VARCHAR | 6,183 | 最高临床阶段（药物来源） Maximum clinical phase (drug sources) |
| source_organism_class | VARCHAR[] | 639 | 宿主类群标签（预留） Organism class labels (reserved) |
| occurrence_context | VARCHAR[] | 0 | 出现情境（预留，未填充） Context of occurrence (reserved; not populated) |
| mixture | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 0 | 混合物成员记录（预留） Mixture membership records (reserved) |
| cas | VARCHAR[] | 47,289 | CAS 登记号（列表） CAS registry numbers (list) |
| pubchem_cid | VARCHAR[] | 301,674 | PubChem CID（列表） PubChem CIDs (list) |
| hmdb_id | VARCHAR | 15,141 | HMDB 编号 HMDB identifier |
| chemspider_id | VARCHAR | 11,884 | ChemSpider 编号 ChemSpider identifier |
| kegg_id | VARCHAR | 5,390 | KEGG 化合物编号 KEGG compound identifier |
| chebi_id | VARCHAR | 9,234 | ChEBI 编号 ChEBI identifier |
| drugbank_id | VARCHAR | 3,813 | DrugBank 编号 DrugBank identifier |
| foodb_id | VARCHAR | 5,688 | FooDB 编号 FooDB identifier |
| metlin_id | VARCHAR | 1,289 | METLIN 编号 METLIN identifier |
| pdb_id | VARCHAR | 368 | PDB 配体编号 PDB ligand identifier |
| biocyc_id | VARCHAR | 1,793 | BioCyc 编号 BioCyc identifier |
| bigg_id | VARCHAR | 437 | BiGG 编号 BiGG identifier |
| knapsack_id | VARCHAR | 3,072 | KNApSAcK 编号 KNApSAcK identifier |
| wikipedia_id | VARCHAR | 5,311 | 维基百科页面标题 Wikipedia page title |
| phenolexplorer_id | VARCHAR | 201 | Phenol-Explorer 编号 Phenol-Explorer identifier |
| vmh_id | VARCHAR | 865 | VMH 编号 VMH identifier |
| registry | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 926,080 | 带溯源证据的登记记录（结构体列表） Registry records with provenance evidence (list of structs) |
| hmdb_diseases | VARCHAR[] | 0 | HMDB 关联疾病（预留） Diseases associated in HMDB (reserved) |
| hmdb_disease_omim | VARCHAR[] | 0 | HMDB 疾病的 OMIM 编号（预留） OMIM ids for HMDB diseases (reserved) |
| disease | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 0 | 疾病关联（预留） Disease associations (reserved) |
| molecule_relation | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 0 | 与其他分子的关系（预留） Relations to other molecules (reserved) |
| hmdb_pathways | VARCHAR[] | 0 | HMDB 通路名称（预留） HMDB pathway names (reserved) |
| pathway | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 29,105 | NPClassifier 通路/类别注释 NPClassifier pathway / class annotation |
| hmdb_targets | VARCHAR[] | 0 | HMDB 蛋白靶点（预留） HMDB protein targets (reserved) |
| target | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 0 | 蛋白靶点（预留） Protein targets (reserved) |
| taxon | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 26,291 | 分类学分布注释（LOTUS / COCONUT / MycoBank / LPSN） Taxonomic occurrence annotations (LOTUS / COCONUT / MycoBank / LPSN) |
| reaction | STRUCT("system" VARCHAR, id VARCHAR, "label" VARCHAR, rank VARCHAR, "value" VARCHAR, evidence VARCHAR[])[] | 0 | 反应记录（预留） Reaction records (reserved) |
| license | STRUCT(license VARCHAR, licensor VARCHAR)[] | 1,391,199 | 许可记录：许可名称与授权方 License records: license name and licensor |
| provenance | STRUCT(distributor VARCHAR, dataset VARCHAR, file VARCHAR, source_id VARCHAR)[] | 1,391,199 | 来源记录：分发渠道、数据集、文件、来源编号 Source records: distributor, dataset, file, source_id |
| record_quality_grade | VARCHAR | 1,391,199 | 结构完整度：M0 完整结构，M1 脂类简写，M2 仅名称，M3 登记号 Structure completeness: M0 full structure, M1 lipid shorthand, M2 name only, M3 registry id |
| ccs | DOUBLE | 0 | 碰撞截面（分子层；预留） Collision cross section (molecule level; reserved) |
| standard_available | BOOLEAN | 1,391,199 | 至少一条谱来自 AGIS-JBLab 标准品时为 true True when at least one spectrum comes from an AGIS-JBLab authentic standard |
| spectrum_count | BIGINT | 0 | 该化合物关联的谱数（预留；请以谱表为准） Number of spectra linked to this compound (reserved; use spectrum table) |
谱图字段
| 字段 | 类型 | Non-null | 说明 |
|---|---|---|---|
| spectrum_uid | VARCHAR | 8,155,799 | 谱图标识；SOL: 前缀表示来自 AGIS-JBLab 数据集 Spectrum identifier; SOL: prefix marks spectra imported from the AGIS-JBLab dataset |
| peaks_mz | DOUBLE[] | 8,155,799 | 碎片 m/z（列表） Fragment m/z values (list) |
| peaks_intensity | DOUBLE[] | 8,155,799 | 碎片强度（列表） Fragment intensities (list) |
| content_hash | VARCHAR | 8,155,799 | 归一化内容指纹（峰、前体、加合物、极性、碰撞能） Normalised content fingerprint (peaks, precursor, adduct, polarity, CE) |
| splash | VARCHAR | 3,522,497 | SPLASH 谱哈希 SPLASH spectral hash |
| molecule_uid | VARCHAR | 8,150,202 | 该谱图所属化合物的主键。 Compound key the spectrum is assigned to |
| annotation_level | VARCHAR | 0 | 注释置信级别（预留） Annotation confidence level (reserved) |
| mass_error | DOUBLE | 0 | 前体质量误差（预留） Precursor mass error (reserved) |
| annotations | STRUCT(molecule_uid VARCHAR, annotation_level VARCHAR, mass_error DOUBLE, rank BIGINT)[] | 0 | 备选注释（预留） Alternative annotations (reserved) |
| precursor_mz | DOUBLE | 7,824,243 | 前体 m/z Precursor m/z |
| precursor_type | VARCHAR | 7,784,033 | 加合物类型（如 [M+H]+、[M-H]-） Adduct type (e.g. [M+H]+, [M-H]-) |
| charge | BIGINT | 7,365,879 | 前体离子电荷。 Precursor charge |
| ionization_mode | VARCHAR | 8,150,791 | 电离极性 Ionization polarity |
| ion_source | VARCHAR | 3,725,725 | 离子源（ESI、APCI 等） Ion source (ESI, APCI, ...) |
| mass_analyzer | VARCHAR | 7,086 | 质量分析器 Mass analyser |
| instrument | VARCHAR[] | 5,813,538 | 仪器型号（列表） Instrument model(s) (list) |
| instrument_type | VARCHAR[] | 3,712,017 | 仪器类型（列表） Instrument family (list) |
| resolution | VARCHAR | 44,457 | 来源报告的分辨率 Resolving power as reported by source |
| fragmentation_mode | VARCHAR | 416,779 | 碎裂方式（HCD、CID 等） Fragmentation method (HCD, CID, ...) |
| collision_energy | STRUCT("value" DOUBLE, unit VARCHAR, "level" VARCHAR) | 6,105,224 | 碰撞能：数值、单位、级别 Collision energy: value, unit, level |
| isolation_window | VARCHAR | 0 | 前体隔离窗口（预留） Precursor isolation window (reserved) |
| derivative_type | VARCHAR | 0 | 衍生化类型（预留） Derivatization type (reserved) |
| derivative_form | VARCHAR | 0 | 衍生化形式（预留） Derivatization form (reserved) |
| derivative_smiles | VARCHAR | 0 | 衍生化后的 SMILES（预留） Derivatized SMILES (reserved) |
| scan_number | BIGINT | 0 | 原始扫描号（预留） Original scan number (reserved) |
| scan_filter | VARCHAR | 0 | 原始扫描过滤条件（预留） Original scan filter (reserved) |
| retention_time | DOUBLE | 4,474,730 | 来源报告的保留时间（单位随来源） Retention time as reported (units follow source) |
| retention_index | DOUBLE | 0 | 保留指数（预留） Retention index (reserved) |
| ccs | DOUBLE | 1,436,982 | 碰撞截面 Collision cross section |
| lc_column | VARCHAR | 1,557 | 液相色谱柱描述 LC column description |
| solvent | VARCHAR | 0 | 溶剂（预留） Solvent (reserved) |
| flow_rate | VARCHAR | 0 | 流速（预留） Flow rate (reserved) |
| mobile_phase | VARCHAR | 1,557 | 流动相描述 Mobile phase description |
| chromatography_type | VARCHAR | 0 | 色谱类型（预留） Chromatography type (reserved) |
| column_type | VARCHAR | 0 | 色谱柱类型（预留） Column type (reserved) |
| technique | VARCHAR | 0 | 技术（预留） Technique (reserved) |
| ms_level | VARCHAR | 6,368,072 | 来源报告的 MS 级（MS2 / MS3 / … / missing） MS level as reported (MS2 / MS3 / ... / missing) |
| base_peak | DOUBLE | 0 | 基峰强度（预留） Base peak intensity (reserved) |
| precursor_intensity | DOUBLE | 0 | 前体强度（预留） Precursor intensity (reserved) |
| origin | VARCHAR | 540,502 | 实验谱；仅当来源标注时填充 experimental; populated only where the source reported it |
| sample_class | VARCHAR | 0 | 样本类别（预留） Sample class (reserved) |
| source_organism | VARCHAR | 0 | 来源生物（预留） Source organism (reserved) |
| sample_material | VARCHAR | 0 | 样本材料（预留） Sample material (reserved) |
| sample_mass | VARCHAR | 0 | 样本质量（预留） Sample mass (reserved) |
| sample_concentration | VARCHAR | 0 | 样本浓度（预留） Sample concentration (reserved) |
| sample_ph | VARCHAR | 0 | 样本 pH（预留） Sample pH (reserved) |
| spectral_entropy | DOUBLE | 458,350 | 谱熵 Spectral entropy |
| normalized_entropy | DOUBLE | 458,350 | 归一化谱熵 Normalised spectral entropy |
| quality | STRUCT(metric VARCHAR, "value" DOUBLE, "method" VARCHAR)[] | 8,155,799 | 质量记录：major_frac / base_frac / major_cv / major_median / grade_* / imputed_* Quality records: major_frac / base_frac / major_cv / major_median / grade_* / imputed_* |
| license | STRUCT(license VARCHAR, licensor VARCHAR)[] | 8,155,799 | 许可记录：许可名称与授权方 License records: license name and licensor |
| provenance | STRUCT(distributor VARCHAR, dataset VARCHAR, file VARCHAR, source_id VARCHAR)[] | 8,155,799 | 来源记录：分发渠道、数据集、文件、来源编号 Source records: distributor, dataset, file, source_id |
| spectrum_quality_str | VARCHAR | 8,155,799 | 紧凑质量串：(major_frac,base_frac,major_cv,major_median)-Px-Ax-Bx Compact quality string: (major_frac,base_frac,major_cv,major_median)-Px-Ax-Bx |