#include <OpenMS/FORMAT/DATAACCESS/SiriusMzTabWriter.h>
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struct | SiriusAdapterHit |
| Internal structure used in SiriusAdapter that is used for the conversion of the sirius output to an mzTab.SiriusAdapterHit: formula (String) - Sumformula adduct (String) - Assigned adduct rank (int) - Rank of the possible sumformula for a compound (spectrum) calculated by Sirius score (double) - Overall score of the possible sumformula for a compound (spectrum) calculated by Sirius treescore (double) - Fragmentation pattern score isoscore (double) - Isotope pattern score explainedpeaks (int) - Number of explained peaks explainedintensity (double) - Relative amount of explained intensity. More...
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struct | SiriusAdapterIdentification |
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struct | SiriusAdapterRun |
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◆ extract_scan_index()
static int extract_scan_index |
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const String & |
path | ) |
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static |
Extract scan_index from filepath.
◆ read()
static void read |
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const std::vector< String > & |
sirius_output_paths, |
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const String & |
original_input_mzml, |
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const Size & |
top_n_hits, |
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MzTab & |
result |
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) |
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static |
Conversion of sirius output to mzTab.
Output of Sirius is one directory per spectrum/compound
- Parameters
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sirius_output_paths | Path to output directories of Sirius |
original_input_mzml | Path to mzml input of SiriusAdapter |
top_n_hits | Top n entries for each compound written to the result file |
- Returns
- : Result written to mzTab