CCSBase export¶
Feature list methods → Export feature list → CCSBase export
Exports annotated features with a collision cross section (CCS) value into a CSV file in the format expected by CCSBase, so that measured CCS values can be contributed to the database.
Only rows that are identified and carry a preferred annotation are exported. For each row, the compound name, adduct, neutral mass, charge, m/z, CCS, SMILES, molecular class, mobility type, and calibration method are written.
Warning
Rows are silently skipped if any required field is missing (for example no SMILES, no adduct, or no CCS value). Make sure CCS values have been calculated (see CCS calibration) and that your compound database provides structures.
If the same compound (identified by SMILES) is annotated with the same adduct on several rows, only the entry of the most intense feature is exported.
Parameters¶
Feature lists¶
The feature lists to export.
Export file¶
Target CSV file. A .csv extension is added if missing, and an existing file is overwritten.
Fallback molecule type¶
Molecular class used when the compound database does not provide one. Choices are
small molecule (default), lipid, carbohydrate, and peptide.
Calibration method¶
The calibration approach used for the ion mobility device of the instrument. This value is written
to every exported entry and cannot be derived from the data, so it must be set correctly. Choices
are single field, calibrated with Agilent Tune Mix, single field, calibrated,
stepped field, calibrated with Agilent tune mix, and stepped-field.