MS Assay File Default Structure v1.0¶
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| Header | Column Structure | Constraints | Description |
Examples |
|---|---|---|---|---|
| Sample Name | single column | Required MinLength: 1 Controls |
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| Protocol REF | single column | Required Default: Extraction |
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| Parameter Value[Post Extraction] | single column | |||
| Parameter Value[Derivatization] | single column | Controls | ||
| Extract Name | single column | |||
| Labeled Extract Name | single column | |||
| Label | ontology column | |||
| Protocol REF | single column | Required Default: Mass spectrometry |
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| Parameter Value[Scan polarity] | single column | Required MinLength: 1 Controls |
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| Parameter Value[Scan m/z range] | single column | Required MinLength: 1 |
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| Parameter Value[Instrument] | ontology column | Required MinLength: 1 |
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| Parameter Value[Ion source] | ontology column | Where applicable to the instrument. | electron ionization | |
| Parameter Value[Mass analyzer] | ontology column | Controls | The analyser/detector of the mass fragments generated during the assay. | quadrupole |
| MS Assay Name | single column | Controls | ||
| Raw Spectral Data File | single column | |||
| Protocol REF | single column | Required Default: Data transformation |
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| Normalization Name | single column | |||
| Derived Spectral Data File | single column | |||
| Protocol REF | single column | Required Default: Metabolite identification |
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| Data Transformation Name | single column | |||
| Metabolite Assignment File | single column | Required MinLength: 1 |