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test: update tests for new patch
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update tests to reflect the new masserror_ppm scoring behaviour
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@jcharkow
jcharkow committed May 2, 2024
1 parent 63ec812 commit 117d526
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Showing 21 changed files with 177 additions and 177 deletions.
2 changes: 1 addition & 1 deletion src/tests/class_tests/openms/source/MRMFeatureScoring_test.cpp
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Expand Up @@ -199,7 +199,7 @@ START_SECTION((virtual void test_dia_scores()))
TEST_REAL_SIMILAR(ppm_score, 1.76388919944981 / 3)
TEST_REAL_SIMILAR(ppm_score_weighted, 0.484116946070573)

double ppm_expected[] = {618.30999999999995, 0.17257858483247876, 628.43499999999995, 0.79565530730866774, 628.43499999999995, 0.79565530730866774};
double ppm_expected[] = {0.17257858483247876, 0.79565530730866774, 0.79565530730866774};
for (size_t i = 0; i < ppm_errors.size(); ++i)
{
TEST_REAL_SIMILAR(ppm_errors[i], ppm_expected[i]);
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48 changes: 24 additions & 24 deletions src/tests/topp/FeatureFinderIdentification_1_output.featureXML
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48 changes: 24 additions & 24 deletions src/tests/topp/FeatureFinderIdentification_3_output.featureXML
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74 changes: 37 additions & 37 deletions src/tests/topp/FeatureFinderIdentification_5_candidates.featureXML
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12 changes: 6 additions & 6 deletions src/tests/topp/FeatureFinderMetaboIdent_1_output.featureXML
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Expand Up @@ -164,7 +164,7 @@
<UserParam type="float" name="leftWidth" value="201.020782470703125"/>
<UserParam type="float" name="rightWidth" value="211.267807006835938"/>
<UserParam type="float" name="peak_apices_sum" value="2.8210964375e07"/>
<UserParam type="floatList" name="masserror_ppm" value="[258.108448945270993, 1.238243790027251, 259.111803783070968, -1.988502035884559]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.238243790027251, -1.988502035884559]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.984379530720011"/>
Expand Down Expand Up @@ -345,7 +345,7 @@
<UserParam type="float" name="leftWidth" value="265.39337158203125"/>
<UserParam type="float" name="rightWidth" value="275.37762451171875"/>
<UserParam type="float" name="peak_apices_sum" value="6.5790618125e06"/>
<UserParam type="floatList" name="masserror_ppm" value="[272.087713881471018, 1.445457712774706, 273.091068719270993, -0.894334362040363]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.445457712774706, -0.894334362040363]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999210901561654"/>
Expand Down Expand Up @@ -528,7 +528,7 @@
<UserParam type="float" name="leftWidth" value="286.938385009765625"/>
<UserParam type="float" name="rightWidth" value="297.185516357421875"/>
<UserParam type="float" name="peak_apices_sum" value="4.381227078125e06"/>
<UserParam type="floatList" name="masserror_ppm" value="[259.092464913371032, 1.876834002092917, 260.095819751171007, 0.640182421072661]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.876834002092917, 0.640182421072661]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.982094666975042"/>
Expand Down Expand Up @@ -711,7 +711,7 @@
<UserParam type="float" name="leftWidth" value="215.471817016601563"/>
<UserParam type="float" name="rightWidth" value="225.718826293945313"/>
<UserParam type="float" name="peak_apices_sum" value="9.715874274999999e07"/>
<UserParam type="floatList" name="masserror_ppm" value="[268.10403188147103, 1.250019303330611, 269.107386719271005, -4.902783290194495]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.250019303330611, -4.902783290194495]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.980083909104667"/>
Expand Down Expand Up @@ -906,7 +906,7 @@
<UserParam type="float" name="leftWidth" value="237.279571533203125"/>
<UserParam type="float" name="rightWidth" value="248.840347290039063"/>
<UserParam type="float" name="peak_apices_sum" value="3.71107515e07"/>
<UserParam type="floatList" name="masserror_ppm" value="[252.10911688147101, 1.480760164904084, 253.112471719271014, -3.551039986265137]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.480760164904084, -3.551039986265137]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.995129893593613"/>
Expand Down Expand Up @@ -1083,7 +1083,7 @@
<UserParam type="float" name="leftWidth" value="259.3502197265625"/>
<UserParam type="float" name="rightWidth" value="268.808990478515625"/>
<UserParam type="float" name="peak_apices_sum" value="6.51038240625e06"/>
<UserParam type="floatList" name="masserror_ppm" value="[269.088047849571012, 1.200129378681218, 270.091402687370987, -1.324862207730248]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.200129378681218, -1.324862207730248]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999102440044555"/>
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6 changes: 3 additions & 3 deletions src/tests/topp/OpenSwathAnalyzer_2_output.featureXML
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Expand Up @@ -67,7 +67,7 @@
<UserParam type="float" name="leftWidth" value="3096.280029296875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="747.118576049804688"/>
<UserParam type="floatList" name="masserror_ppm" value="[628.434999999999945, 0.795655307308668, 654.379999999999995, 0.601388001638662]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.795655307308668, 0.601388001638662]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.998183460545928"/>
Expand Down Expand Up @@ -174,7 +174,7 @@
<UserParam type="float" name="leftWidth" value="3044.8798828125"/>
<UserParam type="float" name="rightWidth" value="3065.43994140625"/>
<UserParam type="float" name="peak_apices_sum" value="56.754840955138207"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.284853767623738, 651.299999999999955, 3.835779412404737]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.284853767623738, -1.0, 3.835779412404737]"/>
<UserParam type="float" name="var_xcorr_coelution" value="1.699462225655311"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.430576988219353"/>
<UserParam type="float" name="var_xcorr_shape" value="0.801773648038466"/>
Expand Down Expand Up @@ -281,7 +281,7 @@
<UserParam type="float" name="leftWidth" value="3099.699951171875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="202.503543853759766"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.172578584832479, 628.434999999999945, 0.795655307308668, 651.299999999999955, 3.354918813861108]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.172578584832479, 0.795655307308668, 3.354918813861108]"/>
<UserParam type="float" name="var_xcorr_coelution" value="2.264911064067352"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.904813880838571"/>
<UserParam type="float" name="var_xcorr_shape" value="0.724571355831169"/>
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6 changes: 3 additions & 3 deletions src/tests/topp/OpenSwathAnalyzer_5_output.featureXML
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Expand Up @@ -67,7 +67,7 @@
<UserParam type="float" name="leftWidth" value="3096.280029296875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="747.118576049804688"/>
<UserParam type="floatList" name="masserror_ppm" value="[628.434999999999945, 0.795655307308668, 654.379999999999995, 0.601388001638662]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.795655307308668, 0.601388001638662]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.998183460545928"/>
Expand Down Expand Up @@ -174,7 +174,7 @@
<UserParam type="float" name="leftWidth" value="3044.8798828125"/>
<UserParam type="float" name="rightWidth" value="3065.43994140625"/>
<UserParam type="float" name="peak_apices_sum" value="56.754840955138207"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.284853767623738, 651.299999999999955, 3.835779412404737]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.284853767623738, -1.0, 3.835779412404737]"/>
<UserParam type="float" name="var_xcorr_coelution" value="1.699462225655311"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.430576988219353"/>
<UserParam type="float" name="var_xcorr_shape" value="0.801773648038466"/>
Expand Down Expand Up @@ -281,7 +281,7 @@
<UserParam type="float" name="leftWidth" value="3099.699951171875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="202.503543853759766"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.172578584832479, 628.434999999999945, 0.795655307308668, 651.299999999999955, 3.354918813861108]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.172578584832479, 0.795655307308668, 3.354918813861108]"/>
<UserParam type="float" name="var_xcorr_coelution" value="2.264911064067352"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.904813880838571"/>
<UserParam type="float" name="var_xcorr_shape" value="0.724571355831169"/>
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6 changes: 3 additions & 3 deletions src/tests/topp/OpenSwathAnalyzer_6_output.featureXML
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Expand Up @@ -67,7 +67,7 @@
<UserParam type="float" name="leftWidth" value="3096.280029296875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="747.118576049804688"/>
<UserParam type="floatList" name="masserror_ppm" value="[628.434999999999945, 0.795655307308668, 654.379999999999995, 0.601388001638662]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.795655307308668, 0.601388001638662]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.998183460545928"/>
Expand Down Expand Up @@ -174,7 +174,7 @@
<UserParam type="float" name="leftWidth" value="3044.8798828125"/>
<UserParam type="float" name="rightWidth" value="3065.43994140625"/>
<UserParam type="float" name="peak_apices_sum" value="56.754840955138207"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.284853767623738, 651.299999999999955, 3.835779412404737]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.284853767623738, -1.0, 3.835779412404737]"/>
<UserParam type="float" name="var_xcorr_coelution" value="1.699462225655311"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.430576988219353"/>
<UserParam type="float" name="var_xcorr_shape" value="0.801773648038466"/>
Expand Down Expand Up @@ -281,7 +281,7 @@
<UserParam type="float" name="leftWidth" value="3099.699951171875"/>
<UserParam type="float" name="rightWidth" value="3147.679931640625"/>
<UserParam type="float" name="peak_apices_sum" value="202.503543853759766"/>
<UserParam type="floatList" name="masserror_ppm" value="[618.309999999999945, 0.172578584832479, 628.434999999999945, 0.795655307308668, 651.299999999999955, 3.354918813861108]"/>
<UserParam type="floatList" name="masserror_ppm" value="[0.172578584832479, 0.795655307308668, 3.354918813861108]"/>
<UserParam type="float" name="var_xcorr_coelution" value="2.264911064067352"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.904813880838571"/>
<UserParam type="float" name="var_xcorr_shape" value="0.724571355831169"/>
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4 changes: 2 additions & 2 deletions src/tests/topp/OpenSwathWorkflow_11_output.featureXML
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Expand Up @@ -91,7 +91,7 @@
<UserParam type="float" name="xx_swath_prelim_score" value="0.0"/>
<UserParam type="string" name="potentialOutlier" value="tr1"/>
<UserParam type="float" name="initialPeakQuality" value="1.25"/>
<UserParam type="floatList" name="masserror_ppm" value="[100.010000000000005, 7.949224161021962, 101.010000000000005, 32.600060151268806, 102.019999999999996, -41.034364133055924]"/>
<UserParam type="floatList" name="masserror_ppm" value="[7.949224161021962, 32.600060151268806, -41.034364133055924]"/>
<UserParam type="float" name="delta_rt" value="9.536742382465491e-07"/>
<UserParam type="float" name="assay_rt" value="24.99999952316292"/>
<UserParam type="float" name="norm_RT" value="0.499999987284343"/>
Expand Down Expand Up @@ -198,7 +198,7 @@
<UserParam type="float" name="xx_swath_prelim_score" value="0.0"/>
<UserParam type="string" name="potentialOutlier" value="7"/>
<UserParam type="float" name="initialPeakQuality" value="1.25"/>
<UserParam type="floatList" name="masserror_ppm" value="[300.009999999999991, 24.536135930914597, 301.009999999999991, 0.243383210139807, 302.009999999999991, -24.290437653164556]"/>
<UserParam type="floatList" name="masserror_ppm" value="[24.536135930914597, 0.243383210139807, -24.290437653164556]"/>
<UserParam type="float" name="delta_rt" value="-9.237055564881302e-14"/>
<UserParam type="float" name="assay_rt" value="9.999999523162934"/>
<UserParam type="float" name="norm_RT" value="0.700000000000001"/>
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12 changes: 6 additions & 6 deletions src/tests/topp/OpenSwathWorkflow_16_output.featureXML
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Expand Up @@ -107,7 +107,7 @@
<UserParam type="float" name="leftWidth" value="11.0"/>
<UserParam type="float" name="rightWidth" value="191.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[500.009999999999991, 1.136845640303354e-10, 500.149999999999977, 0.0, 500.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.136845640303354e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999999997649571"/>
Expand Down Expand Up @@ -253,7 +253,7 @@
<UserParam type="float" name="leftWidth" value="12.0"/>
<UserParam type="float" name="rightWidth" value="192.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[501.009999999999991, 1.134576532620267e-10, 501.149999999999977, 0.0, 501.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.134576532620267e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999999997687146"/>
Expand Down Expand Up @@ -399,7 +399,7 @@
<UserParam type="float" name="leftWidth" value="33.0"/>
<UserParam type="float" name="rightWidth" value="193.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[502.009999999999991, 1.132316465026753e-10, 502.149999999999977, 0.0, 502.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.132316465026753e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999999997095518"/>
Expand Down Expand Up @@ -545,7 +545,7 @@
<UserParam type="float" name="leftWidth" value="44.0"/>
<UserParam type="float" name="rightWidth" value="194.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[503.009999999999991, 1.130065383606847e-10, 503.149999999999977, 0.0, 503.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.130065383606847e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.99999999684641"/>
Expand Down Expand Up @@ -691,7 +691,7 @@
<UserParam type="float" name="leftWidth" value="55.0"/>
<UserParam type="float" name="rightWidth" value="195.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[504.009999999999991, 1.127823234872483e-10, 504.149999999999977, 0.0, 504.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.127823234872483e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999999996687836"/>
Expand Down Expand Up @@ -837,7 +837,7 @@
<UserParam type="float" name="leftWidth" value="55.0"/>
<UserParam type="float" name="rightWidth" value="195.0"/>
<UserParam type="float" name="peak_apices_sum" value="2633.0408935546875"/>
<UserParam type="floatList" name="masserror_ppm" value="[504.009999999999991, 1.127823234872483e-10, 504.149999999999977, 0.0, 504.25, 0.0]"/>
<UserParam type="floatList" name="masserror_ppm" value="[1.127823234872483e-10, 0.0, 0.0]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="0.999999996687836"/>
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4 changes: 2 additions & 2 deletions src/tests/topp/OpenSwathWorkflow_17_b_output.featureXML
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Expand Up @@ -83,7 +83,7 @@
<UserParam type="float" name="leftWidth" value="2.200000047683716"/>
<UserParam type="float" name="rightWidth" value="48.200000762939453"/>
<UserParam type="float" name="peak_apices_sum" value="6000.0"/>
<UserParam type="floatList" name="masserror_ppm" value="[100.010000000000005, -99.990000999951164, 101.010000000000005, -99.000099000149632, 102.019999999999996, -196.039992158361315]"/>
<UserParam type="floatList" name="masserror_ppm" value="[-99.990000999951164, -99.000099000149632, -196.039992158361315]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="1.0"/>
Expand Down Expand Up @@ -203,7 +203,7 @@
<UserParam type="float" name="leftWidth" value="2.200000047683716"/>
<UserParam type="float" name="rightWidth" value="48.200000762939453"/>
<UserParam type="float" name="peak_apices_sum" value="1.032e04"/>
<UserParam type="floatList" name="masserror_ppm" value="[100.010000000000005, -99.990000999951164, 101.010000000000005, -99.000099000149632, 102.019999999999996, -196.039992158361315]"/>
<UserParam type="floatList" name="masserror_ppm" value="[-99.990000999951164, -99.000099000149632, -196.039992158361315]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="1.0"/>
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4 changes: 2 additions & 2 deletions src/tests/topp/OpenSwathWorkflow_17_output.featureXML
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Expand Up @@ -83,7 +83,7 @@
<UserParam type="float" name="leftWidth" value="2.200000047683716"/>
<UserParam type="float" name="rightWidth" value="48.200000762939453"/>
<UserParam type="float" name="peak_apices_sum" value="6000.0"/>
<UserParam type="floatList" name="masserror_ppm" value="[100.010000000000005, -99.990000999951164, 101.010000000000005, -99.000099000149632, 102.019999999999996, -196.039992158361315]"/>
<UserParam type="floatList" name="masserror_ppm" value="[-99.990000999951164, -99.000099000149632, -196.039992158361315]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="1.0"/>
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<UserParam type="float" name="leftWidth" value="2.200000047683716"/>
<UserParam type="float" name="rightWidth" value="48.200000762939453"/>
<UserParam type="float" name="peak_apices_sum" value="1.032e04"/>
<UserParam type="floatList" name="masserror_ppm" value="[100.010000000000005, -99.990000999951164, 101.010000000000005, -99.000099000149632, 102.019999999999996, -196.039992158361315]"/>
<UserParam type="floatList" name="masserror_ppm" value="[-99.990000999951164, -99.000099000149632, -196.039992158361315]"/>
<UserParam type="float" name="var_xcorr_coelution" value="0.0"/>
<UserParam type="float" name="var_xcorr_coelution_weighted" value="0.0"/>
<UserParam type="float" name="var_xcorr_shape" value="1.0"/>
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