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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -133,16 +133,22 @@ Formula: C8H10N4O2
133133InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
134134SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
135135Instrument_type: Orbitrap
136+ Chemical_class: alkaloid
137+ Application: pharmaceutical
138+ Sample: human
139+ Confidence: experimental
140+ Reg_lists: eu_watch_list
136141Sources: massbank_orbitrap_positive.msp; hmdb_predicted_positive.msp
137142Source_count: 2
138143Quality_score: 100
139- Tags: chemical_class=alkaloid; application=pharmaceutical; sample=human; confidence=experimental; instrument=orbitrap; polarity=positive
140144Num Peaks: 15
14114553.0386 1234
142146...
143147```
144148
145- ` Tags: ` 字段是新增的统一标签行,8 维标签用分号分隔的 key=value 格式存储。
149+ 每个标签维度独立一行。没有值的维度不写(不写空值行)。
150+ matchms 原生兼容——每行自动解析为 ` spectrum.metadata['chemical_class'] ` 等独立字段,零适配成本。
151+ 经实测验证:matchms ` load_from_msp() ` 直接识别自定义字段名,空行自动跳过。
146152
147153### 3.2 compound_metadata.csv
148154
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