@complat/react-spectra-editor 1.0.0-rc2 → 1.0.0-rc20.patch-1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +16 -0
- package/dist/__tests__/fixtures/aif_jcamp_1.js +136 -0
- package/dist/__tests__/fixtures/aif_jcamp_2.js +122 -0
- package/dist/__tests__/fixtures/backup/nmr1h_a.js +3518 -0
- package/dist/__tests__/fixtures/backup/xrd_jcamp_1.js +10705 -0
- package/dist/__tests__/fixtures/cds_jcamp.js +861 -0
- package/dist/__tests__/fixtures/compare_ir_1_jcamp.js +585 -0
- package/dist/__tests__/fixtures/compare_ir_2_jcamp.js +515 -0
- package/dist/__tests__/fixtures/compare_uv_vis_jcamp.js +640 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_1.js +778 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_2.js +758 -0
- package/dist/__tests__/fixtures/cyclic_voltammetry_3.js +759 -0
- package/dist/__tests__/fixtures/dls_acf_jcamp.js +148 -0
- package/dist/__tests__/fixtures/dls_intensity_jcamp.js +151 -0
- package/dist/__tests__/fixtures/emissions_jcamp.js +883 -0
- package/dist/__tests__/fixtures/hplc_uvvis_jcamp.js +638 -0
- package/dist/__tests__/fixtures/hplc_uvvis_jcamp_2.js +221 -0
- package/dist/__tests__/fixtures/ir_jcamp.js +148 -0
- package/dist/__tests__/fixtures/ir_result.js +46 -0
- package/dist/__tests__/fixtures/ir_svg.js +8 -0
- package/dist/__tests__/fixtures/ms_jcamp.js +64 -0
- package/dist/__tests__/fixtures/nmr13c_dept_jcamp.js +3543 -0
- package/dist/__tests__/fixtures/nmr13c_jcamp.js +1229 -0
- package/dist/__tests__/fixtures/nmr15n_jcamp.js +7177 -0
- package/dist/__tests__/fixtures/nmr19f_jcamp.js +6560 -0
- package/dist/__tests__/fixtures/nmr1h_2_jcamp.js +2005 -0
- package/dist/__tests__/fixtures/nmr1h_jcamp.js +4516 -0
- package/dist/__tests__/fixtures/nmr29si_jcamp.js +3029 -0
- package/dist/__tests__/fixtures/nmr31p_jcamp.js +3418 -0
- package/dist/__tests__/fixtures/nmr_result.js +68 -0
- package/dist/__tests__/fixtures/nmr_svg.js +8 -0
- package/dist/__tests__/fixtures/phenylalanin.js +142 -0
- package/dist/__tests__/fixtures/qDescValue.js +65 -0
- package/dist/__tests__/fixtures/raman_jcamp.js +410 -0
- package/dist/__tests__/fixtures/sec_1_jcamp.js +425 -0
- package/dist/__tests__/fixtures/sec_2_jcamp.js +407 -0
- package/dist/__tests__/fixtures/sec_3_jcamp.js +408 -0
- package/dist/__tests__/fixtures/sec_4_jcamp.js +407 -0
- package/dist/__tests__/fixtures/tga_jcamp.js +4157 -0
- package/dist/__tests__/fixtures/uv_vis_jcamp.js +249 -0
- package/dist/__tests__/fixtures/xrd_jcamp_1.js +436 -0
- package/dist/__tests__/fixtures/xrd_jcamp_2.js +955 -0
- package/dist/__tests__/fixtures/xrd_jcamp_3.js +1871 -0
- package/dist/__tests__/units/components/panel/graph_selection.test.js +72 -0
- package/dist/__tests__/units/components/panel/peaks.test.js +87 -0
- package/dist/actions/curve.js +15 -14
- package/dist/actions/cyclic_voltammetry.js +40 -60
- package/dist/actions/edit_peak.js +8 -12
- package/dist/actions/forecast.js +16 -24
- package/dist/actions/integration.js +12 -18
- package/dist/actions/jcamp.js +16 -24
- package/dist/actions/layout.js +4 -6
- package/dist/actions/manager.js +20 -30
- package/dist/actions/meta.js +4 -6
- package/dist/actions/multiplicity.js +24 -36
- package/dist/actions/scan.js +12 -18
- package/dist/actions/shift.js +8 -12
- package/dist/actions/status.js +12 -18
- package/dist/actions/submit.js +16 -24
- package/dist/actions/threshold.js +20 -30
- package/dist/actions/ui.js +25 -31
- package/dist/actions/wavelength.js +4 -6
- package/dist/app.js +25 -23
- package/dist/components/cmd_bar/01_viewer.js +24 -34
- package/dist/components/cmd_bar/02_zoom.js +18 -28
- package/dist/components/cmd_bar/03_peak.js +50 -66
- package/dist/components/cmd_bar/04_integration.js +70 -84
- package/dist/components/cmd_bar/05_multiplicity.js +42 -56
- package/dist/components/cmd_bar/06_undo_redo.js +22 -36
- package/dist/components/cmd_bar/07_pecker.js +24 -34
- package/dist/components/cmd_bar/common.js +11 -7
- package/dist/components/cmd_bar/index.js +17 -23
- package/dist/components/cmd_bar/r01_layout.js +79 -56
- package/dist/components/cmd_bar/r02_scan.js +70 -87
- package/dist/components/cmd_bar/r03_threshold.js +54 -68
- package/dist/components/cmd_bar/r04_submit.js +71 -83
- package/dist/components/cmd_bar/r05_submit_btn.js +64 -72
- package/dist/components/cmd_bar/r06_predict_btn.js +142 -152
- package/dist/components/cmd_bar/r07_wavelength_btn.js +28 -36
- package/dist/components/cmd_bar/tri_btn.js +91 -113
- package/dist/components/common/chem.js +2 -3
- package/dist/components/common/comps.js +2 -2
- package/dist/components/common/draw.js +30 -11
- package/dist/components/d3_line/index.js +154 -176
- package/dist/components/d3_line/line_focus.js +595 -739
- package/dist/components/d3_multi/index.js +153 -174
- package/dist/components/d3_multi/multi_focus.js +725 -850
- package/dist/components/d3_rect/index.js +112 -134
- package/dist/components/d3_rect/rect_focus.js +163 -208
- package/dist/components/forecast/comps.js +60 -68
- package/dist/components/forecast/ir_comps.js +49 -56
- package/dist/components/forecast/ir_viewer.js +61 -68
- package/dist/components/forecast/nmr_comps.js +62 -72
- package/dist/components/forecast/nmr_viewer.js +59 -68
- package/dist/components/forecast/section_loading.js +39 -63
- package/dist/components/forecast_viewer.js +109 -119
- package/dist/components/multi_jcamps_viewer.js +97 -113
- package/dist/components/panel/compare.js +183 -192
- package/dist/components/panel/cyclic_voltamery_data.js +149 -165
- package/dist/components/panel/graph_selection.js +143 -132
- package/dist/components/panel/index.js +112 -144
- package/dist/components/panel/info.js +125 -132
- package/dist/components/panel/multiplicity.js +215 -223
- package/dist/components/panel/multiplicity_coupling.js +108 -136
- package/dist/components/panel/multiplicity_select.js +43 -51
- package/dist/components/panel/peaks.js +130 -132
- package/dist/constants/action_type.js +23 -39
- package/dist/constants/list_layout.js +7 -4
- package/dist/constants/list_shift.js +117 -103
- package/dist/constants/list_ui.js +3 -6
- package/dist/constants/list_wavelength.js +7 -8
- package/dist/fn.js +2 -3
- package/dist/helpers/brush.js +49 -65
- package/dist/helpers/calc.js +2 -4
- package/dist/helpers/carbonFeatures.js +22 -20
- package/dist/helpers/cfg.js +49 -67
- package/dist/helpers/chem.js +450 -393
- package/dist/helpers/compass.js +92 -83
- package/dist/helpers/converter.js +52 -65
- package/dist/helpers/extractParams.js +60 -52
- package/dist/helpers/extractPeaksEdit.js +29 -25
- package/dist/helpers/focus.js +2 -6
- package/dist/helpers/format.js +416 -361
- package/dist/helpers/init.js +41 -37
- package/dist/helpers/integration.js +18 -21
- package/dist/helpers/mount.js +57 -61
- package/dist/helpers/multiplicity.js +19 -24
- package/dist/helpers/multiplicity_calc.js +39 -50
- package/dist/helpers/multiplicity_complat.js +21 -47
- package/dist/helpers/multiplicity_manual.js +49 -55
- package/dist/helpers/multiplicity_verify_basic.js +108 -111
- package/dist/helpers/shift.js +15 -23
- package/dist/helpers/zoom.js +7 -11
- package/dist/index.js +680 -630
- package/dist/layer_content.js +40 -43
- package/dist/layer_init.js +162 -184
- package/dist/layer_prism.js +38 -41
- package/dist/reducers/index.js +2 -3
- package/dist/reducers/reducer_curve.js +35 -26
- package/dist/reducers/reducer_edit_peak.js +122 -98
- package/dist/reducers/reducer_forecast.js +57 -44
- package/dist/reducers/reducer_integration.js +135 -103
- package/dist/reducers/reducer_jcamp.js +49 -44
- package/dist/reducers/reducer_layout.js +5 -6
- package/dist/reducers/reducer_manager.js +5 -6
- package/dist/reducers/reducer_meta.js +5 -6
- package/dist/reducers/reducer_multiplicity.js +100 -77
- package/dist/reducers/reducer_scan.js +17 -20
- package/dist/reducers/reducer_shift.js +115 -70
- package/dist/reducers/reducer_simulation.js +7 -8
- package/dist/reducers/reducer_status.js +5 -6
- package/dist/reducers/reducer_submit.js +12 -15
- package/dist/reducers/reducer_threshold.js +5 -6
- package/dist/reducers/reducer_ui.js +5 -6
- package/dist/reducers/reducer_voltammetry.js +156 -96
- package/dist/reducers/reducer_wavelength.js +5 -6
- package/dist/reducers/undo_redo_config.js +3 -5
- package/dist/sagas/index.js +2 -15
- package/dist/sagas/saga_edit_peak.js +54 -68
- package/dist/sagas/saga_manager.js +86 -130
- package/dist/sagas/saga_meta.js +25 -31
- package/dist/sagas/saga_multi_entities.js +40 -103
- package/dist/sagas/saga_multiplicity.js +336 -406
- package/dist/sagas/saga_ui.js +296 -475
- package/dist/setupTests.js +8 -0
- package/dist/third_party/jAnalyzer.js +66 -67
- package/dist/third_party/peakInterval.js +34 -34
- package/package.json +14 -14
- package/dist/components/cmd_bar/03_peak_bk.js +0 -139
- package/dist/components/cmd_bar/04_integration_bk.js +0 -180
- package/dist/components/cmd_bar/05_multiplicity_bk.js +0 -131
- package/dist/components/cmd_bar/r01_layout_bk.js +0 -186
- package/dist/components/cmd_bar/r06_predict_btn_bk.js +0 -220
- package/dist/components/d3_line/line_focus_bk.js +0 -825
- package/dist/components/d3_multi/index_bk.js +0 -210
- package/dist/components/d3_multi/multi_focus_bk.js +0 -533
- package/dist/components/panel/compare_bk.js +0 -256
- package/dist/components/panel/cyclic_voltamery_data_bk.js +0 -292
- package/dist/components/panel/index_bk.js +0 -178
- package/dist/components/panel/info_bk.js +0 -235
- package/dist/components/panel/multiplicity_bk.js +0 -280
- package/dist/helpers/carbonFeatures_bk.js +0 -45
- package/dist/helpers/cfg_bk.js +0 -80
- package/dist/helpers/chem_bk.js +0 -787
- package/dist/helpers/compass_bk.js +0 -149
- package/dist/helpers/converter_bk.js +0 -96
- package/dist/helpers/extractPeaksEdit_bk.js +0 -53
- package/dist/helpers/format_bk.js +0 -497
- package/dist/index_bk.js +0 -640
- package/dist/layer_content_bk.js +0 -105
- package/dist/layer_init_bk.js +0 -235
- package/dist/layer_prism_bk.js +0 -133
- package/dist/reducers/reducer_edit_peak_bk.js +0 -108
- package/dist/reducers/reducer_integration_bk.js +0 -134
- package/dist/reducers/reducer_jcamp_bk.js +0 -71
- package/dist/reducers/reducer_multiplicity_bk.js +0 -126
- package/dist/reducers/reducer_shift_bk.js +0 -88
- package/dist/reducers/reducer_voltammetry_bk.js +0 -287
- package/dist/sagas/saga_edit_peak_bk.js +0 -73
- package/dist/sagas/saga_multi_entities_bk.js +0 -106
- package/dist/sagas/saga_multiplicity_bk.js +0 -351
- package/dist/sagas/saga_ui_bk.js +0 -453
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1054B57442B72032B74692B88694C14153C28205C30883C41503C70955C92796C95889
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1043D10855D43762D65703D69787D79366E17860E49936E52554E93350F37615F81884
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104
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1032G27676G44570G86551H20796H31579H67997H98137I01810I12162I40991I62492
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1021I64722I81904I99086I99918I99927I99968A000000I99687I98109I79167I60547
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106
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1010I58969I48231I10326H80637H77843H59838H06722G67116G62439F95764F26918
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107
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999E93115E27616D88091D81361D50538C86857C48652C44569C20300B66374B33123
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108
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988B29740B11192A69971A44557A42020A33513A15548I4748H3399H1690G6435F5340
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976E2496D5485D4450D1564C5476B8421B4576B4020B1876A7372A4617A4283A4047
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936A7154A7349A7593A7810A7919A8005A8113A8190A8181A8131A8050A7865A7647
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113
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923A7521A7498A7290A6897A6580A6322A5932A5440A5020A4518A3437A2288A1605
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114
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910A1003A0578A0343A0031I796I714I687I646I629I786A0054A0244A0370A0759
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115
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896A1370A1759A2080A2763A3627A4174A5029A6404A7272A7756A8878B0528B1555
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116
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883B2853B5259B6838B8701C1677C3369C5404C9108D1437D2545D5209D9018E1071
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117
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870E1392E2120E5128F0049F2880F5019F9135G3898G6724H4802I2916I4490A03088
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118
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857A11251A12834A18230A27059A32300A37958A47927A54512A60405A69487A76533
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119
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846A81115A87795A96827B02056B04480B13724B21856B22888B26628B33412B37152
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120
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835B37673B39233B42304B44077B44253B43873B42779B41209B40364B40147B36944
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121
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824B29685B25009B24312B22024B14955B04561A98745A97641A96031A87429A72381
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122
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813A63770A55308A37723A26882A25724A17950A01568I1568I0229H6304G7765F7606
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123
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801F1840F0750E7900E1700D4327D0139C9366C7593C3735B9143B6539B6069B5644
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124
|
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788B4314B1604A9696A9348A8973A8276A7471A7005A7014A7091A7182A7259A7964
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125
|
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775A8733A9357B0374B1334B2333B3780B5060B5743B6512B7158B7616B8225B8638
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126
|
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762B8869B9244B9551B9646B9714B9773B9655B9402B9113B8954B8918B8551B7724
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127
|
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749B7109B6802B6006B4803B4007B3120B1469B0185A9325A7227A3771A1573A0601
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128
|
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736I172H163G684F965E906E231D762C975C410C084B627B329B189B017A831A709
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129
|
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720A582A429A342A302A266A230A198A165A135A112A103A094A089A089A085A080
|
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130
|
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704A076A076A080A094A108A126A153A180A202A225A252A288A334A379A414A451
|
|
131
|
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688A488A524A560A596A614A628A641A650A655A655A641A628A605A564A492A406
|
|
132
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672A302A198A126A089A058I71H81H09G23F55F18E78E42E06D70D38D11C88C70C57
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133
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652C48C43C39C34C30C30C34C48C84D16D52E38F46G19G95H77I71A067A112A139
|
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134
|
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632A212A361A533A641A786A940B130B360B564B745B934C175C459C708D029D364
|
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135
|
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616D690E079E395E707F096F440F829G399G887H380I027I543A0045A0646A1153
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136
|
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601A1781A2605A3301A4016A4848A5888A6996A7996A9059A9642A9823B0357B1148
|
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137
|
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588B1704B2496B3247B3523B3893B4147B4219B4215B4210B4206B4142B3848B3400
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138
|
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575B3120B2591B1604B0922A9737A8339A7299A6101A5183A4183A2930A2071A1401
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139
|
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562A0339I547I013H226G684G308F784F431F227E947E689E544E386E200E097E015
|
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140
|
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546D929D902D916D929D943D943E002E097E187E287E445E635E807F056F381F698
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141
|
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530G100G697H303H760I167I579A0008A0379A0664A0990A1230A1388A1573A1709
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142
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516A1768A1817A1858A1822A1727A1614A1515A1311A1026A0809A0642A0085I511
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143
|
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503I099H471G932G299F398E535D649D133D065C708C074B545A899A316A103H72
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144
|
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487E65C34A67c6a98b84c57d38e15e78f28f55f78f82f91g01g23g32g37g41g46g55
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145
|
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465g64g73g77g82g91h00h05h09h14h14h18h32h45h54h59h63h77h86h81h77h72
|
|
146
|
+
444h72h77h72h68h77h77h77h72h72h68h68h68h68h68h68h72h77h72h68h63h59
|
|
147
|
+
423h54h50h45h45h41h36h45h54h54h54h50h45h45h41h41h45h54h59h59h54h54
|
|
148
|
+
402h59h54h50h45h32h27h23h18h18h23h23h18h18h18h23h36h36h32h27h23h32
|
|
149
|
+
381h36h36h32h32h27h32h27h23h23h18h18h14h09h05h09h09h05h00h00h00h00
|
|
150
|
+
360g95g91g86g82g77g77g73g73g68g64g68g73g77g73g73g68g68g64g55g55g50
|
|
151
|
+
339g46g46g50g50g41g32g32g41g46g46g37g32g37g41g41g41g41g41g32g28g23
|
|
152
|
+
318g23g23g23g23g32g32g32g28g28g28g32g37g41g50g46g41g37g32g28g19g10
|
|
153
|
+
297g05g05g05g01f96f87f78f73f69f69f73f82f87f91g01g01g01f96f91f87f78
|
|
154
|
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276f73f73f69f64f64f60f51f33f24f18f18f15f10f10f06f01e97f01f01f01f01
|
|
155
|
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255e97e92e87e87e82e78e78e74e69e65e65e60e56e47e42e33e29e24e24e24e29
|
|
156
|
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234e29e24e20e15e11e06e06e06e02d97d92d88d83d83d92d92d92d88d92d97e02
|
|
157
|
+
213e06e15e15e15e29e33e38e42e42e42e38e33e29e24e33e38e42e47e38e33e29
|
|
158
|
+
192e24e24e20e20e15e15e11e11e02d97d92d88d83d79d74d74d70d70d65d65d65
|
|
159
|
+
171d61d56d47d52d52d47d43d38d38d38d38d47d47d43d43d38d34d29d25d25d34
|
|
160
|
+
150d38d38d38d34d34d43d43d38d29d20d16d11d11d16d20d16d11d07d02c97c88
|
|
161
|
+
129c88c84c84c84c84c84c79c79c84c88c88c84c79c79c75c70c66c61c61c61c61
|
|
162
|
+
108c57c52c48c48c43c43c39c39c34c30c25c25c25c21c21c16c12c12c07c07c07
|
|
163
|
+
87c12c12c12c12c03b98b93b89b84b84b75b71b66b62b62b57b53b48b48b48b57
|
|
164
|
+
66b57b53b48b44b35b26b17b17b08b03a94a89a85a85a89a89a85a80a80a76a71
|
|
165
|
+
45a67a62a58a49a40a31a22a16a13a04i9i4i0i0h5h1h1g6f7f2e4d5c6c1b7b7b2
|
|
166
|
+
18a8@@ddii@@@@@@@@@@@
|
|
167
|
+
$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
|
|
168
|
+
##$OBSERVEDINTEGRALS= (X Y Z)
|
|
169
|
+
|
|
170
|
+
##$OBSERVEDMULTIPLETS=
|
|
171
|
+
##$OBSERVEDMULTIPLETSPEAKS=
|
|
172
|
+
$$ === CHEMSPECTRA SIMULATION ===
|
|
173
|
+
##$CSSIMULATIONPEAKS=
|
|
174
|
+
##END=
|
|
175
|
+
|
|
176
|
+
|
|
177
|
+
$$ === CHEMSPECTRA PEAK TABLE EDIT ===
|
|
178
|
+
##TITLE=ML-518_40min
|
|
179
|
+
##JCAMP-DX=5.00
|
|
180
|
+
##DATA TYPE=UVVISPEAKTABLE
|
|
181
|
+
##DATA CLASS=PEAKTABLE
|
|
182
|
+
##$CSCATEGORY=EDIT_PEAK
|
|
183
|
+
##$CSTHRESHOLD=0.05
|
|
184
|
+
##MAXX=10.0
|
|
185
|
+
##MAXY=221.102
|
|
186
|
+
##MINX=0.0
|
|
187
|
+
##MINY=-0.195896372
|
|
188
|
+
##$CSSOLVENTNAME=- - -
|
|
189
|
+
##$CSSOLVENTVALUE=0
|
|
190
|
+
##$CSSOLVENTX=0
|
|
191
|
+
##NPOINTS=3
|
|
192
|
+
##PEAKTABLE= (XY..XY)
|
|
193
|
+
3.837263060564031, 54.005
|
|
194
|
+
4.687933425797503, 221.102
|
|
195
|
+
5.376791493296348, 39.675
|
|
196
|
+
##END=
|
|
197
|
+
|
|
198
|
+
|
|
199
|
+
$$ === CHEMSPECTRA PEAK TABLE AUTO ===
|
|
200
|
+
##TITLE=ML-518_40min
|
|
201
|
+
##JCAMP-DX=5.00
|
|
202
|
+
##DATA TYPE=UVVISPEAKTABLE
|
|
203
|
+
##DATA CLASS=PEAKTABLE
|
|
204
|
+
##$CSCATEGORY=AUTO_PEAK
|
|
205
|
+
##$CSTHRESHOLD=0.05
|
|
206
|
+
##MAXX=10.0
|
|
207
|
+
##MAXY=221.102
|
|
208
|
+
##MINX=0.0
|
|
209
|
+
##MINY=-0.195896372
|
|
210
|
+
##NPOINTS=3
|
|
211
|
+
##PEAKTABLE= (XY..XY)
|
|
212
|
+
4.687933425797503, 221.102
|
|
213
|
+
3.837263060564031, 54.005
|
|
214
|
+
5.376791493296348, 39.675
|
|
215
|
+
##END=
|
|
216
|
+
|
|
217
|
+
##END=
|
|
218
|
+
|
|
219
|
+
|
|
220
|
+
`;
|
|
221
|
+
var _default = exports.default = hplcUVVisJcamp2;
|
|
@@ -0,0 +1,148 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
|
|
3
|
+
Object.defineProperty(exports, "__esModule", {
|
|
4
|
+
value: true
|
|
5
|
+
});
|
|
6
|
+
exports.default = void 0;
|
|
7
|
+
const irJcamp = `
|
|
8
|
+
##TITLE=Benzoic acid, 3,5-dibromo-4-nitro-, ethyl ester
|
|
9
|
+
##JCAMP-DX=5.0
|
|
10
|
+
##DATA TYPE=LINK
|
|
11
|
+
##BLOCKS=1
|
|
12
|
+
|
|
13
|
+
|
|
14
|
+
$$ === CHEMSPECTRA SPECTRUM ORIG ===
|
|
15
|
+
##TITLE=Benzoic acid, 3,5-dibromo-4-nitro-, ethyl ester
|
|
16
|
+
##JCAMP-DX=5.00
|
|
17
|
+
##DATA TYPE=INFRARED SPECTRUM
|
|
18
|
+
##DATA CLASS=XYDATA
|
|
19
|
+
##ORIGIN=Sadtler Research Labs Under US-EPA Contract
|
|
20
|
+
##OWNER=NIST Standard Reference Data Program
|
|
21
|
+
##XUNITS=1/CM
|
|
22
|
+
##YUNITS=TRANSMITTANCE
|
|
23
|
+
##XFACTOR=1.0
|
|
24
|
+
##YFACTOR=0.000156284
|
|
25
|
+
##FIRSTX=3966.0
|
|
26
|
+
##LASTX=450.0
|
|
27
|
+
##MAXX=3966.0
|
|
28
|
+
##MAXY=1.56284
|
|
29
|
+
##MINX=450.0
|
|
30
|
+
##MINY=0.0
|
|
31
|
+
##NPOINTS=880
|
|
32
|
+
##XYDATA= (X++(Y..Y))
|
|
33
|
+
880I990I992I994I989I992I993I996I992I994I997I993I996I998I992I990I994I993
|
|
34
|
+
863I997I992I989I987I998I995I997A0000I993I991I989I985I993I994I995I990
|
|
35
|
+
847I990I991I992I991A0000I992I990I994I995I999I994I991I993I994I995I995
|
|
36
|
+
831I994I991I999I992I993I998I988I997I992I992I991I995I996I996I993I993I995
|
|
37
|
+
814I998I995I995I996I994I998I991I992I996I996I993I991I990I996I992I997I998
|
|
38
|
+
797I996I997I995I994I992I995I994I993I994I998I989I990I992I993I997I993I992
|
|
39
|
+
780I993I997I991I994I995I992I992I987I986I985I984I988I988I989I992I989
|
|
40
|
+
764I985I985I989I992I979I963I957I955I970I980I985I989I987I988I990I990
|
|
41
|
+
748I989I987I988I985I983I985I988I985I986I985I987I986I988I993I988I991
|
|
42
|
+
732I992I989I992I992I993I992I993I990I993I994I993I992I993I996I995I995
|
|
43
|
+
716I993I996I994I994I993I993I994I995I995I997I996I994I993I995I995I992
|
|
44
|
+
700I992I994I993I991I991I991I990I993I993I990I992I988I988I987I984I984
|
|
45
|
+
684I986I985I983I982I981I980I980I981I980I979I981I981I980I982I979I977
|
|
46
|
+
668I973I971I973I966I955I936I910I869I853I885I924I941I953I960I963I963
|
|
47
|
+
652I961I959I955I951I945I935I920I896I865I828I789I752I701I638I549I411
|
|
48
|
+
636I343I442I580I657I708I756I799I821I818I773I729I733I775I815I840I846
|
|
49
|
+
620I838I824I821I832I845I858I871I878I879I876I887I908I925I936I942I946
|
|
50
|
+
604I948I948I951I952I955I958I961I964I966I967I970I977I977I981I980I981
|
|
51
|
+
588I982I984I984I982I983I984I981I983I984I988I985I986I986I984I984I982
|
|
52
|
+
572I981I980I976I975I975I973I974I973I976I976I978I980I984I984I986I988
|
|
53
|
+
556I991I991I990I991I989I990I989I987I989I989I989I989I987I988I990I991
|
|
54
|
+
540I992I992I992I994I997I994I997I996I994I996I997I995I994I992I994I992
|
|
55
|
+
524I994I992I992I992I992I993I995I991I995I994I994I993I996I995I993I994
|
|
56
|
+
508I992I992I989I990I990I990I994I993I993I991I992I990I991I990I990I989
|
|
57
|
+
492I987I984I982I980I978I978I977I974I972I975I976I981I978I977I978I975
|
|
58
|
+
476I974I979I980I987I986I983I983I979I980I978I973I977I977I977I980I982
|
|
59
|
+
460I981I983I984I984I986I987I989I989I991I991I992I994I994I995I997I997
|
|
60
|
+
444I997I999I999I998I999I997I997I996I997I996I993I991I991I989I989I988
|
|
61
|
+
428I989I991I989I988I987I986I984I982I983I986I985I986I986I984I985I985
|
|
62
|
+
412I988I990I989I988I988I988I989I994I991I989I989I989I988I990I987I984
|
|
63
|
+
396I986I985I989I991I987I982I981I978I978I979I982I972I973I976I978I984
|
|
64
|
+
380I988I983I985I985I985I992I996I984I983I981I984I994I987I985I984I981
|
|
65
|
+
364I980I979I982I984I977I973I972I976I994I983I970I972I967I980I995I980
|
|
66
|
+
348I963I963I968I942I919I888I882I869I855I862I832I829I804I773I750I739
|
|
67
|
+
332I747I742I680I562H959G205E315E929G733H905I373I508I572I669I780I792
|
|
68
|
+
316I794I833I875I902I885I910I954I946I911I938I921I921I925I936I971I976
|
|
69
|
+
300I930I911I912I886I832I819I720I662I616I667I740I775I811I785I750I624
|
|
70
|
+
284I460I060H298G069E781E512F561G632H523I068I448I605I699I757I780I828
|
|
71
|
+
268I790I770I810I828I819I853I842I868I815I760I752I747I726I763I799I831
|
|
72
|
+
252I798I790I790I778I758I718I686I750I787I835I747I710I647I632I646I615
|
|
73
|
+
236I495I167H745H608H680H656H572H631H849I102I287I393I490I562I584I623
|
|
74
|
+
220I632I628I604I546I454I348I261I203I151I056H806H117F943E330B688@E30
|
|
75
|
+
203B844E541G304H327H876I210I396I518I605I664I713I742I754I736I645I542
|
|
76
|
+
187I565I635I627I520I347I189I185I321I475I575I621I614I551I411I136H658
|
|
77
|
+
171H064G764H016H557I028I322I480I561I618I672I730I774I817I849I873I882
|
|
78
|
+
155I890I890I876I864I859I845I816I754I651I497I310I170I186I323I497I641
|
|
79
|
+
139I747I815I860I887I908I919I930I938I943I946I949I953I957I957I959I964
|
|
80
|
+
123I956I942I928I910I893I845I725I533I376I363I515I697I816I870I891I895
|
|
81
|
+
107I890I880I869I875I883I872I802I594I322I285I494I691I799I845I865I873
|
|
82
|
+
91I880I885I882I874I867I868I857I833I770I633I339H819H482H773I322I680
|
|
83
|
+
75I774I753I662I542I486I566I725I852I911I950I952I973I962I962I961I961
|
|
84
|
+
59I950I952I951I967I980I987I991I986I986I994I988I990I999I996I989I990
|
|
85
|
+
43I989I995I993I997I990I986I983I990I995I988I985I987I986I989I978I963
|
|
86
|
+
27I954I940I916I911I902I872I855I861I868I855I848I831I825I847I899I940
|
|
87
|
+
11I951I946I976I967I969I969I987I976I934I951I958
|
|
88
|
+
$$ === CHEMSPECTRA ===
|
|
89
|
+
##$OBSERVEDINTEGRALS= (X Y Z)
|
|
90
|
+
##$OBSERVEDMULTIPLETS=
|
|
91
|
+
##$OBSERVEDMULTIPLETSPEAKS=
|
|
92
|
+
##END=
|
|
93
|
+
|
|
94
|
+
|
|
95
|
+
$$ === CHEMSPECTRA PEAK TABLE EDIT ===
|
|
96
|
+
##TITLE=Benzoic acid, 3,5-dibromo-4-nitro-, ethyl ester
|
|
97
|
+
##JCAMP-DX=5.00
|
|
98
|
+
##DATA TYPE=INFRAREDPEAKTABLE
|
|
99
|
+
##DATA CLASS=PEAKTABLE
|
|
100
|
+
##$CSTHRESHOLD=0.93
|
|
101
|
+
##MAXX=3966.0
|
|
102
|
+
##MAXY=1.56284
|
|
103
|
+
##MINX=450.0
|
|
104
|
+
##MINY=0.0
|
|
105
|
+
##$CSSOLVENTNAME=- - -
|
|
106
|
+
##$CSSOLVENTVALUE=0
|
|
107
|
+
##$CSSOLVENTX=0
|
|
108
|
+
##NPOINTS=10
|
|
109
|
+
##PEAKTABLE= (XY..XY)
|
|
110
|
+
1022.0, 1.43312428
|
|
111
|
+
1126.0, 1.213388976
|
|
112
|
+
1170.0, 1.43546854
|
|
113
|
+
1266.0, 0.0
|
|
114
|
+
1366.0, 1.339666448
|
|
115
|
+
1378.0, 1.345292672
|
|
116
|
+
1562.0, 0.861437408
|
|
117
|
+
1750.0, 0.8306494600000001
|
|
118
|
+
##END=
|
|
119
|
+
|
|
120
|
+
|
|
121
|
+
$$ === CHEMSPECTRA PEAK TABLE AUTO ===
|
|
122
|
+
##TITLE=Benzoic acid, 3,5-dibromo-4-nitro-, ethyl ester
|
|
123
|
+
##JCAMP-DX=5.00
|
|
124
|
+
##DATA TYPE=INFRAREDPEAKTABLE
|
|
125
|
+
##DATA CLASS=PEAKTABLE
|
|
126
|
+
##$CSTHRESHOLD=0.93
|
|
127
|
+
##MAXX=3966.0
|
|
128
|
+
##MAXY=1.56284
|
|
129
|
+
##MINX=450.0
|
|
130
|
+
##MINY=0.0
|
|
131
|
+
##NPOINTS=10
|
|
132
|
+
##PEAKTABLE= (XY..XY)
|
|
133
|
+
1750.0, 0.83064946
|
|
134
|
+
1562.0, 0.861437408
|
|
135
|
+
1378.0, 1.345292672
|
|
136
|
+
1366.0, 1.339666448
|
|
137
|
+
1266.0, 0.0
|
|
138
|
+
1170.0, 1.43546854
|
|
139
|
+
1126.0, 1.213388976
|
|
140
|
+
1022.0, 1.43312428
|
|
141
|
+
838.0, 1.45109694
|
|
142
|
+
762.0, 1.3256008879999999
|
|
143
|
+
##END=
|
|
144
|
+
|
|
145
|
+
##END=
|
|
146
|
+
|
|
147
|
+
`;
|
|
148
|
+
var _default = exports.default = irJcamp;
|
|
@@ -0,0 +1,46 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
|
|
3
|
+
var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
|
|
4
|
+
Object.defineProperty(exports, "__esModule", {
|
|
5
|
+
value: true
|
|
6
|
+
});
|
|
7
|
+
exports.default = void 0;
|
|
8
|
+
var _ir_svg = _interopRequireDefault(require("./ir_svg"));
|
|
9
|
+
const irResult = {
|
|
10
|
+
outline: {
|
|
11
|
+
code: 200,
|
|
12
|
+
text: 'Load from files.'
|
|
13
|
+
},
|
|
14
|
+
output: {
|
|
15
|
+
result: [{
|
|
16
|
+
type: 'ir',
|
|
17
|
+
svgs: [_ir_svg.default],
|
|
18
|
+
fgs: [{
|
|
19
|
+
sma: 'c-,:C(-,:C)=O',
|
|
20
|
+
confidence: 85.11,
|
|
21
|
+
status: 'accept'
|
|
22
|
+
}, {
|
|
23
|
+
sma: 'C-,:C(=O)-,:O-,:C',
|
|
24
|
+
confidence: 93.2,
|
|
25
|
+
status: 'accept'
|
|
26
|
+
}, {
|
|
27
|
+
sma: 'c-,:[Cl]',
|
|
28
|
+
confidence: 87.30,
|
|
29
|
+
status: 'reject'
|
|
30
|
+
}, {
|
|
31
|
+
sma: 'c-,:[N&+](=O)-,:[O&-]',
|
|
32
|
+
confidence: 93,
|
|
33
|
+
status: 'reject'
|
|
34
|
+
}, {
|
|
35
|
+
sma: 'C-,:N-,:C(-,:C)=O',
|
|
36
|
+
confidence: 94.12345,
|
|
37
|
+
status: 'accept'
|
|
38
|
+
}, {
|
|
39
|
+
sma: 'c,:O,:P(=S)(,:O,:C),:O,:C',
|
|
40
|
+
confidence: 0,
|
|
41
|
+
status: 'unknown'
|
|
42
|
+
}]
|
|
43
|
+
}]
|
|
44
|
+
}
|
|
45
|
+
};
|
|
46
|
+
var _default = exports.default = irResult;
|
|
@@ -0,0 +1,8 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
|
|
3
|
+
Object.defineProperty(exports, "__esModule", {
|
|
4
|
+
value: true
|
|
5
|
+
});
|
|
6
|
+
exports.default = void 0;
|
|
7
|
+
const irSvg = "<?xml version='1.0' encoding='iso-8859-1'?>\n<svg version='1.1' baseProfile='full'\n xmlns:svg='http://www.w3.org/2000/svg'\n xmlns:rdkit='http://www.rdkit.org/xml'\n xmlns:xlink='http://www.w3.org/1999/xlink'\n xml:space='preserve'\nwidth='400px' height='400px' >\n<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='400' height='400' x='0' y='0'> </rect>\n<path d='M 199.993,297.902 199.993,353.846' style='fill:none;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:16px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,353.846 248.444,381.818' style='fill:none;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:16px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,353.846 151.549,381.818' style='fill:none;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:16px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<ellipse cx='199.993' cy='297.902' rx='27.1244' ry='27.1244' style='fill:#FFB6C1;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<ellipse cx='199.993' cy='353.846' rx='27.1244' ry='27.1244' style='fill:#FFB6C1;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<ellipse cx='248.444' cy='381.818' rx='27.1244' ry='27.1244' style='fill:#FFB6C1;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<ellipse cx='151.549' cy='381.818' rx='27.1244' ry='27.1244' style='fill:#FFB6C1;fill-rule:evenodd;stroke:#FFB6C1;stroke-width:1px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 103.105,18.1818 151.549,46.1538' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 151.549,46.1538 151.549,70.3759' 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/>\n<path d='M 196.942,124.785 217.665,112.821' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 217.665,112.821 238.388,100.857' style='fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,130.07 199.993,186.014' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,186.014 248.444,213.986' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 201.158,200.781 235.074,220.361' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 199.993,186.014 151.549,213.986' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 198.83,200.78 164.919,220.361' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 248.444,213.986 248.444,269.93' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 236.238,222.378 236.238,261.538' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 248.444,269.93 199.993,297.902' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 235.074,263.555 201.158,283.136' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 248.444,269.93 268.168,281.317' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 268.168,281.317 287.892,292.704' style='fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,297.902 151.549,269.93' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 198.83,283.136 164.919,263.555' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 199.993,297.902 199.993,321.749' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 199.993,321.749 199.993,345.596' style='fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 151.549,269.93 151.549,213.986' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 163.755,261.538 163.755,222.378' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;stroke-dasharray:6,6' />\n<path d='M 151.549,269.93 131.829,281.317' style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1' />\n<path d='M 131.829,281.317 112.108,292.703' 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8
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var _default = exports.default = irSvg;
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"use strict";
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Object.defineProperty(exports, "__esModule", {
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value: true
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});
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exports.default = void 0;
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const msJcamp = `
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##TITLE= GC-MS analysis of Phenol, 2-Chlorphenol, and o-Kresol
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##JCAMP-DX= 5.00 $$ ISAS JCAMP-DX program (V.1.0)
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##DATA TYPE= MASS SPECTRUM
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##DATA CLASS= NTUPLES
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##ORIGIN= H. Mayer, ISAS Dortmund
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##OWNER= COPYRIGHT (C) 1993 by ISAS Dortmund, FRG
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##SPECTROMETER/DATA SYSTEM= Finnigan MAT Magnum
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##.SPECTROMETER TYPE= TRAP
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##.INLET= GC
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##.IONIZATION MODE= EI+
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##$CSSCANAUTOTARGET= 2
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##$CSSCANEDITTARGET= 3
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##$CSSCANCOUNT= 5
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##$CSTHRESHOLD= 0.07
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##NTUPLES= MASS SPECTRUM
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##VAR_NAME= MASS, INTENSITY, RETENTION TIME,
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##SYMBOL= X, Y, T
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##VAR_TYPE= INDEPENDENT, DEPENDENT, INDEPENDENT
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##VAR_FORM= AFFN, AFFN, AFFN
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##VAR_DIM= , , 3
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##UNITS= M/Z, RELATIVE ABUNDANCE, SECONDS
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##FIRST= , , 272
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##LAST= , , 333
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##PAGE= T= 272
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##NPOINTS= 18
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##DATA TABLE= (XY..XY), PEAKS
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50, 2.52; 51, 9.32; 52, 7.42; 53, 1.30; 54, 5.46; 61, 4.07
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35
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62, 5.46; 63, 11.17; 64, 2.52; 65, 39.72; 66, 63.70; 67, 4.13
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68, 1.22; 77, 1.89; 79, 1.63; 93, 2.13; 94, 100.00; 95, 8.09
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##PAGE= T= 301
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##NPOINTS= 26
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##DATA TABLE= (XY..XY), PEAKS
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50, 5.84; 51, 9.55; 52, 4.19; 53, 1.12; 54, 12.67; 60, 3.80
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61, 10.16; 62, 13.47; 63, 58.30; 64, 60.43; 65, 33.02; 66, 4.32
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72, 1.70; 75, 1.62; 91, 1.03; 92, 24.95; 93, 4.20; 94, 1.25
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99, 7.20; 100, 19.83; 101, 3.45; 102, 6.47; 128, 100.00; 129, 6.52
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130, 32.45; 131, 2.13
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##PAGE= T= 333
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##NPOINTS= 26
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##DATA TABLE= (XY..XY), PEAKS
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50, 3.93; 51, 22.60; 52, 29.96; 53, 12.27; 54, 19.93; 55, 4.24
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56, 3.64; 61, 3.55; 62, 5.12; 63, 14.49; 64, 2.36; 65, 4.70
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50
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66, 2.57; 68, 1.25; 76, 1.57; 77, 53.08; 78, 12.56; 79, 64.79
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51
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80, 30.92; 81, 4.33; 90.01221, 50.26; 90.01222, 54.82; 90.01223, 59.30; 107, 91.80
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108, 100.00; 109, 8.55
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##PAGE= T= 410
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##NPOINTS= 5
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##DATA TABLE= (XY..XY), PEAKS
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30, 100; 55, 150; 70, 200; 75, 220; 100, 50;
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##PAGE= T= 550
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##NPOINTS= 5
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##DATA TABLE= (XY..XY), PEAKS
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30, 400; 55, 200; 70, 180; 75, 160; 100, 50;
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##END NTUPLES= MASS SPECTRUM
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##END=
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`;
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64
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var _default = exports.default = msJcamp;
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