| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_siriusadapter/SiriusAdapter/2.8+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_siriusadapter/SiriusAdapter/2.6+galaxy1 (this tool) |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_siriusadapter/SiriusAdapter/2.6+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_siriusadapter/SiriusAdapter/2.5+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/galaxyp/openms_siriusadapter/SiriusAdapter/2.3.0 |
| SiriusAdapter |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| openms | 2.6 | package |
| openms-thirdparty | 2.6 | package |
| blast | 2.9.0 | package |
| ctdopts | 1.4 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
in: SiriusAdapter_1_input.mzML preprocessing|filter_by_num_masstraces: 1 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: False preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: True sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: False adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_sirius_FLAG'] |
name: value name: value |
SiriusAdapter_1_input.mzML value |
| Test-2 |
in: SiriusAdapter_2_input.mzML in_featureinfo: SiriusAdapter_2_input.featureXML preprocessing|filter_by_num_masstraces: 3 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: True preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: True sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: False adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_sirius_FLAG'] |
name: value name: value |
SiriusAdapter_2_input.mzML SiriusAdapter_2_input.featureXML value |
| Test-3 |
in: SiriusAdapter_3_input.mzML in_featureinfo: SiriusAdapter_3_input.featureXML preprocessing|filter_by_num_masstraces: 3 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: False preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: True sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: False adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_sirius_FLAG'] |
name: value name: value |
SiriusAdapter_3_input.mzML SiriusAdapter_3_input.featureXML value |
| Test-4 |
in: SiriusAdapter_3_input.mzML in_featureinfo: SiriusAdapter_3_input.featureXML preprocessing|filter_by_num_masstraces: 1 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: False preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: False sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: True adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_ms_FLAG'] |
name: value name: value |
SiriusAdapter_3_input.mzML SiriusAdapter_3_input.featureXML value |
| Test-5 |
in: SiriusAdapter_4_input.mzML in_featureinfo: SiriusAdapter_4_input.featureXML preprocessing|filter_by_num_masstraces: 1 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: False preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: False sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: True adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_ms_FLAG'] |
name: value name: value |
SiriusAdapter_4_input.mzML SiriusAdapter_4_input.featureXML value |
| Test-6 |
in: SiriusAdapter_4_input.mzML in_featureinfo: SiriusAdapter_4_input.featureXML preprocessing|filter_by_num_masstraces: 1 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: True preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: all sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: False sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: False adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_sirius_FLAG'] |
name: value name: value |
SiriusAdapter_4_input.mzML SiriusAdapter_4_input.featureXML value |
| Test-7 |
in: SiriusAdapter_2_input.mzML in_featureinfo: SiriusAdapter_2_input.featureXML preprocessing|filter_by_num_masstraces: 1 preprocessing|precursor_mz_tolerance: 0.005 preprocessing|precursor_mz_tolerance_unit: Da preprocessing|precursor_rt_tolerance: 5 preprocessing|isotope_pattern_iterations: 3 preprocessing|feature_only: False preprocessing|no_masstrace_info_isotope_pattern: False sirius|profile: qtof sirius|candidates: 5 sirius|database: pubchem sirius|noise: 0 sirius|ppm_max: 10 sirius|isotope: both sirius|elements: CHNOP[5]S[8]Cl[1] sirius|compound_timeout: 10 sirius|tree_timeout: 0 sirius|top_n_hits: 10 sirius|auto_charge: True sirius|ion_tree: False sirius|no_recalibration: False sirius|most_intense_ms2: False adv_opts_cond|converter_mode: False adv_opts_cond|force: False adv_opts_cond|test: true adv_opts_cond|adv_opts_selector: advanced OPTIONAL_OUTPUTS: ['ctd_out_FLAG', 'out_sirius_FLAG', 'out_fingerid_FLAG'] |
name: value name: value name: value |
SiriusAdapter_2_input.mzML SiriusAdapter_2_input.featureXML value |