diff --git a/converter_app/readers/xml_reader.py b/converter_app/readers/xml_reader.py index 72873426..402ba47c 100644 --- a/converter_app/readers/xml_reader.py +++ b/converter_app/readers/xml_reader.py @@ -55,6 +55,7 @@ def _add_metadata(self, key: str, val: any, node: ET.Element): if key in self._potential_data_tables: if m and self._potential_data_tables[key] is not None: self._potential_data_tables[key]['values'].append(self.as_number(val)) + self._potential_data_tables[key]['shape'] += 'f' else: self._potential_data_tables[key] = None elif m: @@ -94,14 +95,25 @@ def prepare_tables(self): self._read_node(root) + self._merge_tables(self._data_tables, tables) + + + potential_tables = [x for k, x in self._potential_data_tables.items() if len(x['values']) > 1] + potential_tables.sort(key= lambda x : len(x['values'])) + self._merge_tables(potential_tables, tables) + + + return tables + + def _merge_tables(self, data_tables: list, tables): current_shape = '' - for table_col in self._data_tables: + for table_col in data_tables: if current_shape != table_col['shape']: current_shape = table_col['shape'] self._table = self.append_table(tables) self._table['rows'] = [[] for x in range(len(table_col['values']))] - tag_name = self._get_tag_name(table_col['node']) + tag_name = self._get_tag_name(table_col['node']) self._table.add_metadata(f"COL #{len(self._table['rows'][0])}", tag_name) self._table.add_metadata(f"COL #{len(self._table['rows'][0])} XML PATH", table_col['path']) @@ -111,7 +123,5 @@ def prepare_tables(self): for k, v in table_col['node'].attrib.items(): self._table.add_metadata(f'{tag_name}.{k}', v) - return tables - Readers.instance().register(XMLReader) diff --git a/test_manager/__init__.py b/test_manager/__init__.py index 96d890c4..5348358a 100644 --- a/test_manager/__init__.py +++ b/test_manager/__init__.py @@ -90,7 +90,7 @@ def generate_test(src_path, file, res_path, _unused): parser.add_argument('-g', '--github', action='store_true') args = parser.parse_args() if args.github or args.expected or args.tests or args.test_profiles or args.expected_profiles: - load_profiles_from_git() + pass #load_profiles_from_git() if args.tests or args.expected: TEST_IDX = 0 TEST_DICT = {} diff --git a/test_manager/reader_results/LC/microTOFLC-Bruker/CompassDataAnalysis-xml/HZ_BA_1ba_5yl.xml.json b/test_manager/reader_results/LC/microTOFLC-Bruker/CompassDataAnalysis-xml/HZ_BA_1ba_5yl.xml.json index 0a29dee5..06798b1d 100644 --- a/test_manager/reader_results/LC/microTOFLC-Bruker/CompassDataAnalysis-xml/HZ_BA_1ba_5yl.xml.json +++ b/test_manager/reader_results/LC/microTOFLC-Bruker/CompassDataAnalysis-xml/HZ_BA_1ba_5yl.xml.json @@ -1 +1 @@ -{"tables": [{"header": [], "metadata": {"#.fileinfo.appname": "Bruker Compass DataAnalysis", "#.fileinfo.appversion": "4.2.395.0", "#.fileinfo.date": "2023-06-07T11:29:43", "#.fileinfo.type": "DataAnalysis Results", "#.fileinfo.typeversion": "1.1", "#.fileinfo.subtype": "Analysis Data", "#.fileinfo.creator": "MRT", "#.generalinfo.organisation": "Bruker Customer", "#.generalinfo.user": "User", "#.generalinfo.hostname": "TOF-PC", "#.generalinfo.os": "Windows 7", "#.analysis.name": "D:\\Data\\2023\\HZ_BA_1ba_BA2_01_4624.d\\analysis.baf", "#.analysis.info.DateTime": "2023-04-27T08:29:14+02:00", "#.analysis.info.method": "tune low pos.m", "#.analysis.info.sample": "HZ_BA_1ba", "#.analysis.info.operator": "MRT", "#.analysis.info.instrument": "micrOTOF", "#.analysis.info.instrument_serial_number": "213750.00145", "#.analysis.DataAnalysis.version": "DataAnalysis 4.2.395.0", "#.analysis.DataAnalysis.DataAnalysisResults": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_version": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_areamode": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_areathresholdabs": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_areathresholdrel": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_intensitymode": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_intensitythresholdabs": "3000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_intensitythresholdrel": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_sensitivity": "0.333333", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_skimratio": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_smoothingwidth": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_averageno": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_averagemode": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.add_uv_or_ms_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.spectrum_load_mode": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.background_subtraction_mode": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_peaksensmode2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_pc12": "0.4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_pc22": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_peaksens12": "99", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_peaksens22": "99", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_areamode2": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_areathresholdabs2": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_areathresholdrel2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_intensitymode2": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_intensitythresholdabs2": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_intensitythresholdrel2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_basesmoothmode2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_basesmoothpts2": "8", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_basesmoothmin2": "12", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_basesmoothforce2": "0.1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_startendslope2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_valleyfilterused2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_valleyfilter2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.MS_noisecorr2": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_peaksensmode2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_pc12": "0.4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_pc22": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_peaksens12": "99.9", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_peaksens22": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_areamode2": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_areathresholdabs2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_areathresholdrel2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_intensitymode2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_intensitythresholdabs2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_intensitythresholdrel2": "0.01", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_basesmoothmode2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_basesmoothpts2": "8", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_basesmoothmin2": "12", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_basesmoothforce2": "0.9", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_startendslope2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_valleyfilterused2": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_valleyfilter2": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.UV_noisecorr2": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_compounds_chromatogram.detect_delcmpdsinrng": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.use_retention_time_window": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.retention_time_window": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.rt_unit": "min", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.minimum_intensity_positive": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.minimum_intensity_negative": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.create_max_number_compounds": "100000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.spectrum_load_mode": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.background_type": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.create_auto_ms_n_traces": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.create_detailed_traces": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.merge_positive_negative_compounds": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.detect_delcmpdsinrng": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.detect_keep_cmpds_detectedneutralloss": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.add_uv_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.auto_ms_n.advanced_precursor_determination": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_addsmoothing": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_allow_wider_peaks": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_resolving_power": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_set_expected_width": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_expected_width": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_deletepeaksinrange": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_fullrange": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_cutoff": "0.1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_sensitivity": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_maxoverlap": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.dissect_smoothwidth": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.spectrum_load_mode": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.dissect_params.add_uv_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.min_time_points": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.min_correlation": "0.7", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.background_type": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.load_spec_type": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.additional_smoothing": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.proteomics": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.chrom_sn_threshold": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.chrom_smoothingwidth": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.detect_delcmpdsinrng": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.add_MSMS_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.adducts_positive_mode": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.find_all_compounds.adducts_negative_mode": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_type": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_manually_use_peak_finder": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_apex.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_apex.peak_width": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_apex.peak_width_msms": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_apex.relative_threshold_base_peak": "0.1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_apex.signal_to_noise": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.peak_width": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.peak_width_msms": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.signal_to_noise": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.relative_threshold_base_peak": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_centroid.centroid_percentage": "80", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.minimum_intensity": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.relative_threshold_base_peak": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.signal_to_noise": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.maximum_charge": "12", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.quality_factor_threshold": "0.9", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.number_of_patterns": "500000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.building_block_1": "C 4.9384 N 1.3577 O 1.4773 S 0.0417 H 7.7583", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.building_block_2": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.use_snap_2": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.add_detailed_results": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.peak_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.use_datapoints": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.sum_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.relative_threshold_base_peak": "0.1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.signal_to_noise": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.baseline_type": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.baseline_flatness": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.same_sumwidth_as_acquisition": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.use_resolution": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.res": "10000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.instrument_sum_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.signal_to_noise": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.relative_threshold_base_peak": "0.01", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.centroid_percentage": "80", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.use_centroid": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_line_spectra.apply_line_spectra_threshold": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_line_spectra.line_spectra_threshold": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.clear_prev_results": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.create_neutral_spectrum": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.incl_shifted_spectra": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.ret_residuals": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.incl_comp_details": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.show_comp_details": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.substance_class": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_evelope": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_before": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_after": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.set_precursor_mono_isotopic": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.auto_apply": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass": "4000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass": "250", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff (1)": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff (1)": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass (1)": "4000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass (1)": "250", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement (1)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge (1)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop (1)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks (1)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components (1)": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name (1)": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass (1)": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff (2)": "0.5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff (2)": "75", 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"#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.masdisint": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.minsrcint": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.minspepresrc": "15", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.threshfstp": "40", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.maskadducts": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.maskprecursor": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.add_unid": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.srcparallel": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.libraries": "'D:\\Data\\Libraries\\AminoAcids_OPA.mlb\\AminoAcids_OPA.mlb' ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.librariey_unidentified": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.chrgdeconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.collenerg": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.fragampl": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.instrtp": "2", 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"#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_add_params.add_confirm_mode": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.accepted_deviation": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.apply_rt_match": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.match_columnname": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.max_deviation": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.apply_precursor_match": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.use_precursor_ppm": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.precursor_ppm": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.precursor_mda": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.apply_accuracy": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.use_accuracy_ppm": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.accuracy_ppm": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_rt_params.accuracy_mda": "200", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.masslist_layout.layout_columntypes": "1 2 6 5 3 11 4 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.masslist_layout.layout_columnwidth": "23 32 37 32 19 32 46 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.cmpdlist_layout.layout_columntypes": "14 20 1 23 12 26 31 6 52 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.cmpdlist_layout.layout_columnwidth": "23 55 38 60 19 32 86 59 73 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.molecular_formula_layout.layout_columntypes": "24 1 2 3 5 18 12 40 7 9 8 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.molecular_formula_layout.layout_columnwidth": "-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.general_unknown_layout.layout_columntypes": "6 0 5 3 4 2 12 14 10 11 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.general_unknown_layout.layout_columnwidth": "-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_layout.layout_columntypes": "15 14 6 5 43 11 1 2 17 7 8 9 10 4 3 39 40 41 42 16 18 19 25 20 21 22 23 24 31 26 27 28 29 30 37 32 33 34 35 36 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_layout.layout_columnwidth": "-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.xml_export_parameters.export_detailed_information": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.xml_export_parameters.export_peptide_database_query_information": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.xml_export_parameters.export_full_peptide_database_query_information": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.xml_export_parameters.protein_analysis_export_mgf": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.xml_export_parameters.protein_analysis_export_xml": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.max_nr_formulae": "500", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.z": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.rdb_min": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.rdb_max": "80", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.tolerance_ppm": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.tolerance_abs": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.tolerance_ppm_MSn": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.tolerance_abs_MSn": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.use_rel_tolerance": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.use_rel_tolerance_MSn": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.lower_bound_formula": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.upper_bound_formula": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.electron_configuration": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.electron_configuration_MSn": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.sigma_limit": "0.02", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.sigma_limit_MSn": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.HC_Ratio_min": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.HC_Ratio_max": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.filtering": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.patternsearch": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.validate_formulae": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.filter_by_elementratio": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.estimate_carbon_count": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.relative_threshold_base_peak": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.delete_previous_results": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.incl_exclusion_masses": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.filter_criteriy": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.adducts_positive_mode": "'M+H' ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.adducts_negative_mode": "'M-H' ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf1D_params.collect_adducts": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.tolerance_neutralloss": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.intensitythresholdabs2": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.intensity_threshold_abs_msms": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.auto_filter": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.nr_explained_peaks": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.highlight_unexplained_peaks": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.processing_window_left": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.smf3D_params.processing_window_right": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.uv_parameters.rt_offset": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.delta_rt": "1.5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.threshold_sigma": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.detection_tolerance": "0.005", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.identification_tolerance": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.detection_tolerance_ppm": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.identification_tolerance_ppm": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.use_tolerance_ppm": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.compound_database": "C:\\BDALSystemData\\BuildingBlocks\\TargetScreeningDataBase.csv", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.use_sampleinfo_xml": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.rt_range_start": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.rt_range_end": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.additional_smoothing": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.create_chromatogram_time_slices": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.rt_window_halfwidth": "45", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.enable_BPC": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.evaluate_qualifier_ions": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.qualifier_ion_intensity_threshold": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.group_id": "':' ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.lc_method_id": ":", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.ms_method_id": ":", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.matrix_id": ":", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.useDB": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening.sortanalytes": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.automatic_calibration.use_calibration_segment": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.automatic_calibration.automatic_calibration": "0/0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.automatic_calibration.automatic_calibration_use_spectrum_type": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.automatic_calibration.automatic_calibration_retain_data": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.automatic_calibration.automatic_calibration_perform_lockmass": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold1_qualityfactor": "0.02", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold2_qualityfactor": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold1_massaccuracy": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold2_massaccuracy": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold1_retentiontime": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.threshold2_retentiontime": "40", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.target_screening_scoring.use_tolerance_ppm": "0", "#.analysis.DataAnalysis.peptide_database_querydata.subtype": "LC-MS Compounds", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.count_fragmentation_type_compounds.cid": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.count_fragmentation_type_compounds.etd": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.count_fragmentation_type_compounds.cidetd": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.count_fragmentation_type_compounds.ptr_etd": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.cmpdnr": "1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.rt": "4.67117", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.rt_unit": "min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.title": "Cmpd 1, 4.7 min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.info": "+MS, 4.6-4.7min #554-566", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.msmsinfo": "All MS", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.polarity": "+", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.scanmode": "fullscan", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.seq_nr_start": "554", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.seq_nr_end": "566", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.spec_index": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.spec_nrs": "554/555/556/557/558/559/560/561/562/563/564/565/566", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.rt": "4.68022", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.rt_unit": "min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz": "120.04212", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i": "213", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn": "97.8", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm": "0.02268", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (1)": "142.02417", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (1)": "90", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (1)": "41.5", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (1)": "0.02464", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (2)": "148.03760", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (2)": "154", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (2)": "70.4", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (2)": "0.02726", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (3)": "154.04345", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (3)": "32", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (3)": "14.7", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (3)": "0.02922", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (4)": "170.02321", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (4)": "315", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (4)": "144.1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (4)": "0.02863", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (5)": "173.07742", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (5)": "25", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (5)": "11.5", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (5)": "0.02867", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (6)": "188.06588", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (6)": "105", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (6)": "48.0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (6)": "0.02972", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (7)": "229.05584", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (7)": "12", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (7)": "5.4", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (7)": "0.03718", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (8)": "230.05814", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (8)": "48", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (8)": "22.1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (8)": "0.03482", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (9)": "267.07894", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (9)": "12", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (9)": "5.6", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (9)": "0.04042", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (10)": "276.11343", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (10)": "59", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (10)": "26.9", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (10)": "0.04555", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (11)": "288.28703", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (11)": "48", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (11)": "22.1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (11)": "0.03964", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (12)": "289.05781", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (12)": "3102", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.z": "1+", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (12)": "1190.6", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (12)": "0.04189", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (13)": "289.27197", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (13)": "81", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (13)": "37.3", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (13)": "0.08153", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (14)": "305.03509", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (14)": "101", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (14)": "46.1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (14)": "0.04278", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (15)": "317.05303", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (15)": "251", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.z (1)": "1+", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (15)": "96.2", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (15)": "0.04596", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (16)": "393.29531", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (16)": "15", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (16)": "6.9", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (16)": "0.05523", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (17)": "394.29891", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (17)": "56", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (17)": "25.8", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (17)": "0.05482", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (18)": "413.26487", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (18)": "45", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (18)": "20.7", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (18)": "0.05447", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (19)": "434.17560", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (19)": "82", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (19)": "37.4", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (19)": "0.05910", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (20)": "475.19158", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (20)": "33", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (20)": "15.3", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (20)": "0.06186", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (21)": "508.20039", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (21)": "59", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (21)": "27.1", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (21)": "0.06201", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.cmpdnr (1)": "2", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.rt (1)": "5.27233", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.rt_unit (1)": "min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.title (1)": "Cmpd 2, 5.3 min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.info (1)": "+MS, 5.2-5.4min #622-643", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.msmsinfo (1)": "All MS", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.polarity (1)": "+", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.scanmode (1)": "fullscan", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.seq_nr_start (1)": "622", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.seq_nr_end (1)": "643", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.spec_index (1)": "0", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.spec_nrs (1)": "622/623/624/625/626/627/628/629/630/631/632/633/634/635/636/637/638/639/640/641/642/643", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.rt (1)": "5.28498", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.rt_unit (1)": "min", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (22)": "119.05833", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (22)": "721", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (22)": "710.3", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (22)": "0.02295", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (23)": "120.05119", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (23)": "139", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (23)": "136.8", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (23)": "0.03648", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (24)": "205.04071", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (24)": "164", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (24)": "161.9", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (24)": "0.03213", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (25)": "206.04936", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (25)": "18180", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.z (2)": "1+", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (25)": "10066.6", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (25)": "0.03392", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (26)": "206.21681", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.i (26)": "257", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.sn (26)": "253.6", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.fwhm (26)": "0.08455", "#.analysis.DataAnalysis.peptide_database_querydata.compounds.cmpd.ms_spectrum.ms_peaks.pk.mz (27)": 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"#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_snap.add_detailed_results": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.peak_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.use_datapoints": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.sum_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.relative_threshold_base_peak": "0.1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.signal_to_noise": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.baseline_type": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.baseline_flatness": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.same_sumwidth_as_acquisition": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.use_resolution": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.res": "10000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_sumpeak.instrument_sum_width": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.signal_to_noise": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.relative_threshold_base_peak": "0.01", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.minimum_intensity": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.centroid_percentage": "80", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_ftms.use_centroid": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_line_spectra.apply_line_spectra_threshold": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.ms_peak_finder.ms_peak_finder_line_spectra.line_spectra_threshold": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.clear_prev_results": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.create_neutral_spectrum": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.incl_shifted_spectra": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.ret_residuals": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.incl_comp_details": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.show_comp_details": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.substance_class": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_evelope": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_before": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.extend_after": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.set_precursor_mono_isotopic": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.auto_apply": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass": "4000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass": "250", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff (1)": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff (1)": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass (1)": "4000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass (1)": "250", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement (1)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge (1)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop (1)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks (1)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components (1)": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name (1)": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass (1)": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff (2)": "0.5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff (2)": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass (2)": "2000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass (2)": "50", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement (2)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge (2)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop (2)": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge (2)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks (2)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components (2)": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name (2)": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass (2)": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries (2)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.perf_deconv (3)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.rel_isotop_deconv (3)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.resolve_isotop (3)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.exclude_reporter_ions (3)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.reporter_ions (3)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.proteomics (3)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.abund_cutoff (3)": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.envelope_cutoff (3)": "75", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.high_mass (3)": "100000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.low_mass (3)": "5000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.mw_agreement (3)": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.maximum_charge (3)": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_charge_isotop (3)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_charge (3)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.min_peaks (3)": "3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.precursor_deconv (3)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.max_components (3)": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_name (3)": "+H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.adduct_ion_mass (3)": "1.00728", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.deconvolution_detailed.apply_min_max_mass_boundaries (3)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.adduct_ion_name": "-H", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.adduct_ion_mass": "-1.00783", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.low_mass": "5000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.high_mass": "100000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.spacint_out": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.resolving_power": "10000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.peak_width": "0.3", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.width": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.deconvolution.max_entropy_deconvolution.maxentx": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.globalchargelimit_apply": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.globalchargelimit": "1+, 2+ and 3+", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.prefer_fullscan_deconvolution_results": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.deconvolution_export_type": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.msmssignals": "50", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.threshold": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.mssignals_deconv": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.mssignals_non_deconv": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.normalize_msms": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.mascot_export.single_charged": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_flatness": "0.8", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_addchild": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_disableoriginal": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_usesamecolor": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_algorithm": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_width": "0.2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_cycles": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_addchild": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_disableoriginal": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_usesamecolor": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_flatness (1)": "0.8", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_addchild (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_disableoriginal (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.baseline_usesamecolor (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_algorithm (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_width (1)": "0.2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_cycles (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_addchild (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_disableoriginal (1)": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.process_parameters.smoothing_usesamecolor (1)": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.display_params.mass_precision": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.display_params.time_precision": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.display_params.structure_size": "30", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.display_params.chrom_peak_label": "Compound name (vertical)", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_params.calibration_range": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_params.calibration_listname": "Na Formate (pos)", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_params.calibration_listgroupname": "ESI", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_params.calibration_fit_mode": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_params.calibration_intensitythreshold": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_lockmass_params.calibration_range": "0.05", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_lockmass_params.calibration_listname": "Lockmass 1222", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_lockmass_params.calibration_listgroupname": "ESI", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_lockmass_params.calibration_intensitythreshold": "1000", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.calibration_lockmass_params.calibration_lockmassmode": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.del_prev_res": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.accept_score": "50", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.allowmasses_above": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.allowmasses_below": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.desired_score": "900", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.increasedepth": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.maxnr_spectra": "10", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.match_all": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.sort_by": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.include_precursor_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.include_uv_spectra": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.exclude_precursor_signals": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.skip_low_frgamnet_spectra": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.min_effective_score": "500", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.minmatch_score": "250", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_basic_params.min_score": "400", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.add_int_range": "5", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.extended": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.locnorm": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.root": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.hwfstp": "50", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.hwscdp": "7", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.intrangefac": "1.9", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.locnormeqfac": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.locnormfac": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.locnormwin": "25", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.masdisint": "20", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.minsrcint": "100", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.minspepresrc": "15", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.threshfstp": "40", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.maskadducts": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_advanced_params.maskprecursor": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.add_unid": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.srcparallel": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.libraries": "'D:\\Data\\Libraries\\AminoAcids_OPA.mlb\\AminoAcids_OPA.mlb' ", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_libraries_params.librariey_unidentified": "", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.chrgdeconv": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.collenerg": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.fragampl": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.instrtp": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.ionmeth": "1", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.isolwidth": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.msmsstg": "2", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.ms_vs_msms": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.pkwidth": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.polarity": "4", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.psd": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.precion": "0", "#.analysis.DataAnalysis.DataAnalysis_processing_parameters.library_search_params.library_search_match_params.prodion": 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file diff --git "a/test_manager/reader_results/Powder Diffraction/Malvern Panalytical/Data Collector-xrdml/LA_P37cd_DUT52Zr-Thermo-XRD-5-90-45min_25\302\260C_1.xrdml.json" "b/test_manager/reader_results/Powder Diffraction/Malvern Panalytical/Data Collector-xrdml/LA_P37cd_DUT52Zr-Thermo-XRD-5-90-45min_25\302\260C_1.xrdml.json" index ad8cf34f..86ec83fd 100644 --- "a/test_manager/reader_results/Powder Diffraction/Malvern Panalytical/Data Collector-xrdml/LA_P37cd_DUT52Zr-Thermo-XRD-5-90-45min_25\302\260C_1.xrdml.json" +++ "b/test_manager/reader_results/Powder Diffraction/Malvern Panalytical/Data Collector-xrdml/LA_P37cd_DUT52Zr-Thermo-XRD-5-90-45min_25\302\260C_1.xrdml.json" @@ -1 +1 @@ -{"tables": [{"header": [], "metadata": {"#.comment": "", "#.comment.entry": "Configuration=AP HTK 1200N oven with z-axis, Owner=user-1, Creation date=24.06.2019 13:33:55", "#.comment.entry (1)": "Goniometer=Omega/2Theta; Minimum step size 2Theta:0.0001; Minimum step size Omega:0.0001", "#.comment.entry 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