| Previous changeset 0:de13e2c45971 (2020-01-21) |
|
Commit message:
" master branch Updating with tag :CI_COMMIT_TAG - - Fxx" |
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modified:
Dockerfile bih4maconda.pl bih4maconda.xml test-data/outFull_test02.tabular test-data/outFull_test03.tabular test-data/outTab_test02.tabular test-data/outTab_test03.tabular |
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| diff -r de13e2c45971 -r 2744d20c830a Dockerfile --- a/Dockerfile Tue Jan 21 15:49:00 2020 -0500 +++ b/Dockerfile Fri Nov 27 11:21:58 2020 +0000 |
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| @@ -1,4 +1,8 @@ -FROM ubuntu:18.04 +# ref install: ubuntu 20.04 +FROM ubuntu:20.04 + +# init var +ARG DEBIAN_FRONTEND=noninteractive # set author MAINTAINER Franck Giacomoni <franck.giacomoni.fr> @@ -36,15 +40,13 @@ RUN cpan install ExtUtils::MakeMaker && \ cpan install File::ShareDir::Install && \ - cpan install Module::Release &&\ - cpan install Archive::Zip &&\ - + cpan install Module::Release && \ + cpan install Archive::Zip && \ apt -y install git &&\ - apt -y install python2.7 python-pip &&\ - apt -y install virtualenv &&\ - pip install "pip>=7" &&\ - pip install -U git+git://github.com/galaxyproject/planemo.git &&\ - + apt -y install python3 python3-pip && \ + apt -y install virtualenv && \ + pip install "pip>=7" && \ + pip install -U git+git://github.com/galaxyproject/planemo.git && \ apt-get autoremove -y && \ apt-get clean && \ rm -rf /var/lib/apt/lists/* /tmp/* /var/tmp/* |
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| diff -r de13e2c45971 -r 2744d20c830a bih4maconda.pl --- a/bih4maconda.pl Tue Jan 21 15:49:00 2020 -0500 +++ b/bih4maconda.pl Fri Nov 27 11:21:58 2020 +0000 |
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| @@ -61,9 +61,7 @@ ## Dedicate Perl Modules (Home made...) use Metabolomics::Fragment::Annotation qw( :all ) ; use Metabolomics::Banks qw( :all ) ; -use Metabolomics::Banks::BloodExposome qw( :all ) ; use Metabolomics::Banks::MaConDa qw( :all ) ; -use Metabolomics::Banks::AbInitioFragments qw( :all ) ; use Metabolomics::Utils qw( :all ) ; ## Initialized values |
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| diff -r de13e2c45971 -r 2744d20c830a bih4maconda.xml --- a/bih4maconda.xml Tue Jan 21 15:49:00 2020 -0500 +++ b/bih4maconda.xml Fri Nov 27 11:21:58 2020 +0000 |
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| @@ -1,9 +1,9 @@ -<tool id="bih4maconda" name="Bih4MaConDa" version="0.1.3"> +<tool id="bih4maconda" name="Bih4MaConDa" version="0.1.4"> <description> : Utility to detect potential contaminants in your peak list based on MaConDa database </description> <requirements> - <requirement type="package" version="0.2.0">perl-metabolomics-fragment-annotation</requirement> + <requirement type="package" version="0.6.3">perl-metabolomics-fragment-annotation</requirement> </requirements> <stdio> <exit_code range="1" level="fatal" /> @@ -56,13 +56,26 @@ <data name="outFull" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4MACONDA_Full.tabular" /> <data name="outputTab" format="tabular" label="${variableMetadata_in.name[:-6]}.BIH4MACONDA.tabular" /> </outputs> - + <tests> + <!--test 01 : short input id, mz and rt data --> + <test> + <param name="variableMetadata_in" value="in_test01_pos.tabular"/> + <param name="header_choice" value="YES"/> + <param name="header" value="1"/> + <param name="colmass" value="2"/> + <param name="ppm_error" value="5"/> + <param name="mode" value="POSITIVE"/> + <param name="verbose" value="3"/> + <output name="outFull" file="outFull_test01.tabular"/> + <output name="outputTab" file="outTab_test01.tabular"/> + </test> + </tests> <help><![CDATA[ .. class:: infomark **Authors** - | Franck Giacomoni - FLAME ; PFEM ; INRA ; MetaboHUB (for original version and development of this Perl script and for xml interface and Perl wrapper) + | Franck Giacomoni - FLAME ; PFEM ; INRA ; MetaboHUB (for original version and development of this Perl script and for xml interface and Perl wrapper) - based on the Perl CPAN package Metabolomics::Fragmentation::Annotation --------------------------------------------------- @@ -168,7 +181,7 @@ .. class:: warningmark -And their "W4M courses 2018": +And their "W4M courses 2019": | Using Galaxy4Metabolomics - W4M table format for Galaxy | Annotation Banks - Annotation |
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| diff -r de13e2c45971 -r 2744d20c830a test-data/outFull_test02.tabular --- a/test-data/outFull_test02.tabular Tue Jan 21 15:49:00 2020 -0500 +++ b/test-data/outFull_test02.tabular Fri Nov 27 11:21:58 2020 +0000 |
| [ |
| b'@@ -15,7 +15,7 @@\n VAR_27\t96.92165507\t96.92154964\t96.92170175\t46.61385545\t46.48986639\t46.75013254\t16\t16\t0\t2433505.436\t2500518.991\t2505547.305\t2660530.118\t2349129.418\t2675669.4\t2379668.974\t2715987.269\t1803100.765\t1537154.035\t1681783.736\t912795.5827\t812650.2245\t856413.5308\t543964.3463\t524507.4724\t574851.7776\t9811.16257\t11405.53941\t8089.828272\t5540.896282\t6821.448325\t5923.810786\t96.92165507\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_30\t98.91909786\t98.91871796\t98.91921625\t46.61662114\t46.48986639\t47.0931121\t11\t11\t0\t767805.2073\t918126.9583\t1055350.055\t995672.3538\t821788.2329\t1042853.5\t927824.7847\t758735.0279\t442091.0793\t548231.9154\t547611.6855\t287012.6989\t247159.3165\t230436.7805\t142637.2377\t152511.8447\t180738.457\t0\t0\t0\t0\t0\t682.2775826\t98.91909786\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_33\t98.98406631\t98.98397871\t98.98410801\t570.6804754\t570.4879454\t571.0763252\t23\t17\t6\t212825.7869\t197903.0549\t227424.4663\t197660.4188\t203600.452\t212223.7593\t246143.6114\t202297.5947\t165667.4766\t184641.2733\t139368.0166\t105757.3517\t142244.7433\t142581.022\t111071.6625\t107330.8708\t102254.6252\t98809.35609\t95213.4783\t83477.12797\t96858.394\t118103.5264\t79631.64735\t98.98406631\t0\t0\tNA\tNA\tNA\tNA\tNA\n-VAR_36\t100.0755839\t100.0755534\t100.0756268\t123.3909543\t122.4877991\t124.2034864\t17\t17\t0\t10379014\t9194156.473\t8287129.694\t9316888.131\t9361315.67\t9325423.443\t9392908.539\t9151408.759\t4751421.687\t4943505.095\t4806196.446\t2729962.511\t2591995.615\t2634312.286\t1491062.156\t1494469.251\t1423129.768\t313444.9046\t345536.6347\t304696.6681\t309295.317\t321221.7797\t318089.2621\t100.0755839\t1.06419563943209\t100.0756904\t"N-Methyl 2-pyrrolidone"\tSolvent\tNA\t[M+H]+\tNA\n+VAR_36\t100.0755839\t100.0755534\t100.0756268\t123.3909543\t122.4877991\t124.2034864\t17\t17\t0\t10379014\t9194156.473\t8287129.694\t9316888.131\t9361315.67\t9325423.443\t9392908.539\t9151408.759\t4751421.687\t4943505.095\t4806196.446\t2729962.511\t2591995.615\t2634312.286\t1491062.156\t1494469.251\t1423129.768\t313444.9046\t345536.6347\t304696.6681\t309295.317\t321221.7797\t318089.2621\t100.0755839\t1.1\t100.0756904\t"N-Methyl 2-pyrrolidone"\tSolvent\tNA\t[M+H]+\tNA\n VAR_38\t101.0789407\t101.0788798\t101.0789991\t123.3111477\t122.4877991\t124.7587464\t17\t17\t0\t574482.2939\t485270.5184\t488919.5307\t490720.8051\t528704.0728\t483905.0828\t548863.5601\t499284.959\t282079.0906\t259282.5992\t270213.737\t123811.7877\t128987.4409\t118608.2786\t63815.43481\t68015.26001\t63038.33706\t3302.181752\t2350.830248\t6494.202281\t2049.606453\t3643.217023\t1770.418516\t101.0789407\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_39\t102.0462629\t102.0461794\t102.046328\t126.3723424\t124.6991713\t127.5040325\t17\t17\t0\t883911.1894\t804411.8161\t611894.2215\t763523.0782\t781401.3679\t795408.2243\t755593.3952\t832832.7145\t361706.8481\t386227.5971\t375912.2991\t175966.4749\t183710.8689\t159990.1259\t81333.79169\t75343.02789\t81707.27814\t0\t0\t462.0300747\t0\t0\t662.1424541\t102.0462629\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_41\t102.0912233\t102.0911389\t102.0912629\t48.15826497\t47.62862587\t48.36150381\t21\t17\t0\t1318473.735\t1394716.87\t1989588.565\t1426927.855\t1484307.217\t1617816.83\t1480479.652\t1516190.211\t1407708.75\t1357815.262\t1435946.546\t1049746.901\t940054.1999\t923874.2288\t674925.4088\t659853.778\t689058.9911\t203542.6095\t207026.2907\t159187.0278\t128761.9967\t114327.1418\t161510.9935\t102.0912233\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -145,7 +145,7 @@\n VAR_237\t147.0471741\t147.0470544\t147.0472032\t91.44819656\t91.11505713\t91.78772859\t10\t10\t0\t142588.0678\t131475.3783\t53902.64064\t112961.267\t116149.144\t112447.5357\t97785.12824\t115171.4324\t45947.28043\t37968.63254\t41642.46447\t35513.53278\t18891.54646\t18952.80261\t10088.24887\t10079.12931\t6643.640946\t0\t0\t0\t0\t0\t0\t147.0471741\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_238\t147.0632072\t147.0629355\t147.0640599\t254.6956441\t254.0116891\t255.0381374\t18\t17\t0\t1304679.663\t1213383.877\t873015.1582\t1089119.595\t1111062.416\t1103774.282\t1192134.679\t1121079.737\t566375.9232\t546384.2345\t493857.3515\t283396.624\t257211.695\t241172.386\t119233.9018\t148662.8648\t140503.8312\t9337.403445\t563.8724023\t1971.915327\t0\t0\t0\t147.0632072\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_239\t147.0761518\t147.0760622\t147.0762226\t48.76259135\t48.28156098\t49.77836382\t16\t16\t0\t3319979.028\t3434999.581\t2844178.118'..b'product"\tAntioxidant\tNA\t[M+H]+\tNA\n VAR_2373\t548.2738639\t548.2737215\t548.2740967\t648.3666354\t648.1193045\t648.4773183\t10\t10\t0\t947521.2225\t720643.4418\t480228.3909\t579025.5138\t581849.8644\t570544.9791\t620046.0352\t512103.4219\t226690.7427\t212176.3092\t230890.5925\t69981.48638\t52632.41174\t70346.25198\t6100.734848\t9251.895198\t19042.93302\t0\t0\t3327.062564\t0\t0\t2854.977353\t548.2738639\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2374\t548.3337029\t548.3336008\t548.3344327\t687.1003646\t686.6617277\t687.454179\t10\t10\t0\t1708132.996\t395211.8531\t188790.0268\t450917.2982\t495411.6072\t571927.5615\t591480.0496\t570511.4869\t188528.9\t200900.257\t213030.27\t64911.7328\t45814.95392\t53720.56365\t0\t0\t3004.352885\t0\t0\t0\t0\t0\t0\t548.3337029\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2375\t548.3586826\t548.3585081\t548.3588452\t787.7691378\t786.3281221\t789.8264536\t12\t12\t0\t2235423.339\t1425413.983\t711568.3127\t1351153.39\t1152126.166\t1211135.74\t1320147.415\t1439888.496\t301760.589\t212639.3275\t324566.5877\t81201.46128\t91838.42624\t66810.40288\t16314.38999\t14289.28174\t3772.121233\t3450.968549\t0\t0\t0\t0\t0\t548.3586826\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1457,7 +1457,7 @@\n VAR_2489\t594.3519497\t594.3517126\t594.3522603\t712.2789083\t712.0111517\t712.4717566\t9\t9\t0\t806658.4879\t726243.0918\t431852.3648\t586407.4797\t739680.443\t531979.2542\t790255.1796\t525980.1167\t162921.2489\t148390.3368\t191649.2599\t37272.26071\t43485.77797\t25918.7541\t3259.221375\t0\t0\t0\t0\t0\t3540.394218\t0\t0\t594.3519497\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2490\t594.3756219\t594.3752723\t594.3758895\t736.72315\t723.8692653\t738.0621681\t16\t14\t2\t2291093.381\t2018450.133\t1082308.837\t1483451.089\t1629682.613\t1752372.72\t1889553.865\t1735796.299\t558340.4818\t643838.9526\t631943.1616\t151300.9038\t130915.8623\t124358.2404\t14758.99848\t35201.59215\t16391.85577\t226756.125\t23609.32965\t98134.76084\t234836.6631\t299918.6559\t0\t594.3756219\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2492\t595.3480399\t595.3463664\t595.3483522\t429.7779274\t429.5973489\t430.3255998\t12\t11\t0\t350954.8482\t394231.6992\t259482.6786\t294167.7268\t303883.5466\t305242.6561\t313113.3877\t287794.4731\t146554.1476\t143266.6303\t131643.0257\t58301.21667\t56184.814\t64516.43431\t24868.03062\t21622.93391\t25948.86456\t0\t0\t1496.928423\t0\t0\t0\t595.3480399\t0\t0\tNA\tNA\tNA\tNA\tNA\n-VAR_2493\t595.3789423\t595.3785394\t595.3791841\t736.5142213\t735.8023769\t737.3027591\t11\t11\t0\t659060.2088\t555298.7078\t262964.5461\t454983.4979\t491863.8346\t500822.7882\t556678.7795\t514651.5042\t145039.8724\t135735.8169\t166404.7939\t23281.16133\t13241.01193\t25711.22226\t7850.086896\t9291.600412\t7500.678885\t25962.41288\t0\t9353.393941\t35876.42838\t37779.65278\t3324.296318\t595.3789423\t4.55860932789326\t595.3816564\t"Triton X-101.8"\tDetergent\tNA\t[M+Na]+\tNA\n+VAR_2493\t595.3789423\t595.3785394\t595.3791841\t736.5142213\t735.8023769\t737.3027591\t11\t11\t0\t659060.2088\t555298.7078\t262964.5461\t454983.4979\t491863.8346\t500822.7882\t556678.7795\t514651.5042\t145039.8724\t135735.8169\t166404.7939\t23281.16133\t13241.01193\t25711.22226\t7850.086896\t9291.600412\t7500.678885\t25962.41288\t0\t9353.393941\t35876.42838\t37779.65278\t3324.296318\t595.3789423\t4.6\t595.3816564\t"Triton X-101.8"\tDetergent\tNA\t[M+Na]+\tNA\n VAR_2494\t596.288804\t596.2885831\t596.2889586\t357.556546\t356.9999616\t358.2476202\t11\t11\t0\t285463.0856\t245729.3011\t192512.292\t257167.9345\t268663.8719\t267465.5866\t314401.8197\t221360.4749\t121528.6348\t142544.6982\t121877.7131\t65114.6974\t60947.3261\t59386.89426\t22244.44978\t27024.79697\t17926.71498\t2672.835333\t0\t0\t0\t0\t0\t596.288804\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2495\t596.6232016\t596.6229416\t596.6237146\t357.469839\t357.1784718\t357.9037018\t12\t12\t0\t315180.9426\t291854.7417\t187146.8242\t254131.6752\t260664.6806\t250531.9962\t228864.1325\t254443.264\t100493.6556\t120904.7263\t145302.4674\t54607.845\t64380.94201\t54268.31724\t31660.4256\t31721.36439\t16091.31541\t0\t0\t0\t0\t0\t0\t596.6232016\t0\t0\tNA\tNA\tNA\tNA\tNA\n VAR_2497\t598.2639687\t598.2637035\t598.2643968\t695.3753166\t694.9004015\t696.1946118\t17\t17\t0\t2558582.233\t1906260.759\t1311706.448\t2183426.322\t1914694.826\t2120270.769\t2127549.705\t2339070.738\t945121.1089\t825246.4144\t1038133.431\t422951.9832\t365483.3204\t328439.9002\t142036.6341\t143150.8072\t147555.5728\t0\t0\t0\t3966.17584\t0\t0\t598.2639687\t0\t0\tNA\tNA\tNA\tNA\tNA\n' |
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| diff -r de13e2c45971 -r 2744d20c830a test-data/outFull_test03.tabular --- a/test-data/outFull_test03.tabular Tue Jan 21 15:49:00 2020 -0500 +++ b/test-data/outFull_test03.tabular Fri Nov 27 11:21:58 2020 +0000 |
| [ |
| b'@@ -1,10 +1,10 @@\n name\tnamecustom\tmz\tmzmin\tmzmax\trt\trtmin\trtmax\tnpeaks\tsample\tblanc\tNbPool\tX.Pool0\tX.PoolNon0\tMean_blanc\tMean_Other\tfold_Other_VS_blanc\tnorm.b1\tnorm.b2\tnorm.b3\tnorm.b4\tCV.samp\tCV.pool\tCV.ind\tsample_mean\tsample_sd\tsample_CV\tpool_mean\tpool_sd\tpool_CV\tpoolCV_over_sampleCV\t_MESURED_MONOISOTOPIC_MASS_\t_PPM_ERROR_\t_COMPUTED_MONOISOTOPIC_MASS_\t_ANNOTATION_NAME_\t_ANNOTATION_TYPE_\t_ANNOTATION_IN_NEG_MODE_\t_ANNOTATION_IN_POS_MODE_\t_ANNOTATION_FORMULA_\n-M45T38\tM44.9981T0.63\t44.9981010714674\t44.9976804761414\t44.9984569216727\t0.634833333333333\t0.308666666666667\t0.668483333333333\t494\t450\t4\t0\t0\t100\t372.125\t106302.726872247\t285.664029216652\t0\t0\t0\t0\t0.387595943667356\t0.0582029852286417\t1\t106302.726872247\t41202.5057364617\t0.387595943667356\t106302.726872247\t6187.1360419097\t0.0582029852286417\t0.150164072095122\t44.9981010714674\t2.27787390043874\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n-M45T427\tM44.9981T7.12\t44.9981024029652\t44.9978232239459\t44.9985756743207\t7.11828333333333\t6.87948333333333\t7.25576666666667\t433\t421\t1\t0\t0\t100\t39.5\t5330.86343612335\t134.958568003123\t1\t1\t1\t1\t0.486770821402075\t0.0755019920383209\t1\t5067.71589705261\t2466.81622984065\t0.486770821402075\t5307.8799418585\t400.755509110564\t0.0755019920383209\t0.15510788387202\t44.9981024029652\t2.24898372588555\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n-M45T909\tM44.9981T15.14\t44.998112256197\t44.9974528882205\t44.9984883944837\t15.1422833333333\t14.6795666666667\t15.45055\t449\t425\t0\t0\t0\t100\t0\t5702.70484581498\tInf\t1\t1\t1\t1\t0.53981872056282\t0.0676576374883456\t1\t5685.11872119033\t3068.9335143207\t0.53981872056282\t5691.48339870913\t385.072320560799\t0.0676576374883456\t0.125333996230818\t44.998112256197\t2.02897400406895\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n+M45T38\tM44.9981T0.63\t44.9981010714674\t44.9976804761414\t44.9984569216727\t0.634833333333333\t0.308666666666667\t0.668483333333333\t494\t450\t4\t0\t0\t100\t372.125\t106302.726872247\t285.664029216652\t0\t0\t0\t0\t0.387595943667356\t0.0582029852286417\t1\t106302.726872247\t41202.5057364617\t0.387595943667356\t106302.726872247\t6187.1360419097\t0.0582029852286417\t0.150164072095122\t44.9981010714674\t2.3\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n+M45T427\tM44.9981T7.12\t44.9981024029652\t44.9978232239459\t44.9985756743207\t7.11828333333333\t6.87948333333333\t7.25576666666667\t433\t421\t1\t0\t0\t100\t39.5\t5330.86343612335\t134.958568003123\t1\t1\t1\t1\t0.486770821402075\t0.0755019920383209\t1\t5067.71589705261\t2466.81622984065\t0.486770821402075\t5307.8799418585\t400.755509110564\t0.0755019920383209\t0.15510788387202\t44.9981024029652\t2.2\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n+M45T909\tM44.9981T15.14\t44.998112256197\t44.9974528882205\t44.9984883944837\t15.1422833333333\t14.6795666666667\t15.45055\t449\t425\t0\t0\t0\t100\t0\t5702.70484581498\tInf\t1\t1\t1\t1\t0.53981872056282\t0.0676576374883456\t1\t5685.11872119033\t3068.9335143207\t0.53981872056282\t5691.48339870913\t385.072320560799\t0.0676576374883456\t0.125333996230818\t44.998112256197\t2.0\t44.9982036\t"Formic acid"\tunknown\t[M-H]-\tNA\tNA\n M57T59\tM57.0345T0.98\t57.034452592233\t57.0341895154699\t57.0349020897492\t0.97715\t0.891466666666667\t1.0799\t356\t353\t0\t2\t4\t96\t0\t11698.3942731278\tInf\t1\t0\t0\t0\t0.870673331712721\t0.280007916504815\t1\t12816.0067554922\t11158.5553010572\t0.870673331712721\t11623.434773665\t3254.65375360354\t0.280007916504815\t0.321599279897554\t57.034452592233\t0\t0\tNA\tNA\tNA\tNA\tNA\n-M59T39\tM59.0137T0.65\t59.0137157156687\t59.0135105287772\t59.0139254556355\t0.651733333333333\t0.582795008635214\t0.702561675301881\t405\t404\t0\t0\t0\t100\t0\t104954.370044053\tInf\t1\t1\t1\t1\t0.682371665277953\t0.0561292163222426\t1\t113379.85923403\t77367.2033545047\t0.682371665277953\t104631.322662158\t5872.87414378662\t0.0561292163222426\t0.0822560771180019\t59.0137157156687\t2.33674491307088\t59.0138536\t"Acetic Acid"\tSolvent\t[M-H]-\tNA\tNA\n-M59T47\tM59.0137T0.79\t59.0137129234658\t59.0134415820214\t59.0139307039268\t0.787416666666667\t0.737789375508069\t0.805966666666667\t404\t404\t0\t1\t2\t98\t0\t86687.6563876652\tInf\t1\t1\t0\t0\t0.699295472836914\t0.203036202545209\t1\t94711.9005025219\t66231.6032451938\t0.699295472836914\t86638'..b'\tInf\t0\t0\t0\t1\t0.955522769822528\t0.286958315419122\t1\t2675.59919244564\t2556.59595130058\t0.955522769822528\t2440.51561935224\t700.326250883375\t0.286958315419122\t0.300315517831584\t95.0138235296212\t0\t0\tNA\tNA\tNA\tNA\tNA\n M97T508\tM96.9601T8.47\t96.9600605566796\t96.9594831481193\t96.9605513043504\t8.4704\t8.35018333333333\t8.70988333333333\t375\t370\t0\t0\t0\t100\t0\t4573.63656387665\tInf\t0\t0\t0\t0\t0.67075675481543\t0.069355071692201\t1\t4573.63656387665\t3067.7976192911\t0.67075675481543\t4573.63656387665\t317.204891781737\t0.069355071692201\t0.103398245629722\t96.9600605566796\t0\t0\tNA\tNA\tNA\tNA\tNA\n M97T77_1\tM96.96T1.29_1\t96.9600063916444\t96.9597618415465\t96.9601897646398\t1.28500833333333\t1.11383333333333\t1.45603333333333\t528\t448\t0\t0\t0\t100\t0\t2204833.89427313\tInf\t1\t0\t0\t1\t0.339232951108649\t0.0466971667095359\t1\t2126301.33171641\t721311.475704407\t0.339232951108649\t2203460.71609906\t102895.372397591\t0.0466971667095359\t0.137655161613648\t96.9600063916444\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -145,7 +145,7 @@\n M125T785\tM125.0972T13.09\t125.097165060709\t125.096157913249\t125.097708815645\t13.0883166666667\t13.0202950086352\t13.2754833333333\t471\t453\t10\t0\t0\t100\t1298.5625\t55848.4581497797\t43.007909245631\t0\t0\t0\t0\t0.589535999908679\t0.0687207636913918\t1\t55848.4581497797\t32924.6766186884\t0.589535999908679\t55848.4581497797\t3837.94869503959\t0.0687207636913918\t0.116567544139861\t125.097165060709\t0\t0\tNA\tNA\tNA\tNA\tNA\n M126T51\tM125.9942T0.86\t125.994159276515\t125.992872343\t125.995654872737\t0.85735\t0.703283333333333\t1.11356666666667\t518\t411\t0\t0\t0\t100\t0\t4024.97136563877\tInf\t1\t1\t1\t1\t0.601609025333883\t0.0626602026761277\t1\t4231.48423765707\t2545.69910793256\t0.601609025333883\t4024.21329439407\t252.1580206387\t0.0626602026761277\t0.104154359455216\t125.994159276515\t0\t0\tNA\tNA\tNA\tNA\tNA\n M126T50\tM126.0196T0.84\t126.019639568209\t126.017387018667\t126.020168174607\t0.838916666666667\t0.686516666666667\t1.01021666666667\t455\t449\t0\t0\t0\t100\t0\t14206.1740088106\tInf\t1\t1\t1\t1\t0.414622989782006\t0.0527553681888734\t1\t13874.0532202279\t5752.50142656555\t0.414622989782006\t14166.5144811416\t747.359687405633\t0.0527553681888734\t0.127236958608133\t126.019639568209\t0\t0\tNA\tNA\tNA\tNA\tNA\n-M127T70\tM126.9049T1.16\t126.904905319881\t126.904556344875\t126.905293082861\t1.16411666666667\t1.07846666666667\t1.3534\t423\t420\t0\t0\t0\t100\t0\t4332.82599118943\tInf\t0\t0\t0\t0\t0.714242183125826\t0.121905011843853\t1\t4332.82599118943\t3094.68709505146\t0.714242183125826\t4332.82599118943\t528.193203773302\t0.121905011843853\t0.170677418281773\t126.904905319881\t0.947953900574352\t126.9050256\t"Iodine anion (Iodide)"\tunknown\t[M]-\tNA\tNA\n+M127T70\tM126.9049T1.16\t126.904905319881\t126.904556344875\t126.905293082861\t1.16411666666667\t1.07846666666667\t1.3534\t423\t420\t0\t0\t0\t100\t0\t4332.82599118943\tInf\t0\t0\t0\t0\t0.714242183125826\t0.121905011843853\t1\t4332.82599118943\t3094.68709505146\t0.714242183125826\t4332.82599118943\t528.193203773302\t0.121905011843853\t0.170677418281773\t126.904905319881\t0.9\t126.9050256\t"Iodine anion (Iodide)"\tunknown\t[M]-\tNA\tNA\n M127T52\tM126.9872T0.87\t126.987197831375\t126.986666125129\t126.988479093235\t0.87245\t0.70155\t1.11256666666667\t583\t445\t0\t0\t0\t100\t0\t6992.06167400881\tInf\t1\t1\t0\t1\t0.504829411253171\t0.0567739311109594\t1\t7308.45308005039\t3689.52206557326\t0.504829411253171\t6978.54872094869\t396.199644337615\t0.0567739311109594\t0.112461615439611\t126.987197831375\t0\t0\tNA\tNA\tNA\tNA\tNA\n M127T424\tM127.0401T7.07\t127.040071736318\t127.039489436963\t127.041124030502\t7.06564166666667\t6.86226666666667\t7.35843333333333\t472\t429\t0\t1\t2\t98\t0\t4901.89427312775\tInf\t0\t1\t0\t0\t0.677666659794305\t0.244792243310036\t1\t5054.55159429227\t3425.30109566202\t0.677666659794305\t4899.76808476983\t1199.42522116972\t0.244792243310036\t0.361228104956999\t127.040071736318\t0\t0\tNA\tNA\tNA\tNA\tNA\n M127T762\tM127.0513T12.7\t127.051317791524\t127.050389095002\t127.051882374202\t12.69585\t12.6269283419685\t12.8141666666667\t411\t410\t0\t0\t0\t100\t0\t5671.10352422907\tInf\t1\t1\t1\t0\t0.828658193235012\t0.0624012489833143\t1\t5954.07405509452\t4933.89224888209\t0.828658193235012\t5672.79511695302\t353.989500524315\t0.0624012489833143\t0.0753039666930765\t127.051317791524\t0\t0\tNA\tNA\tNA\tNA\tNA\n' |
| b |
| diff -r de13e2c45971 -r 2744d20c830a test-data/outTab_test02.tabular --- a/test-data/outTab_test02.tabular Tue Jan 21 15:49:00 2020 -0500 +++ b/test-data/outTab_test02.tabular Fri Nov 27 11:21:58 2020 +0000 |
| [ |
| b'@@ -15,7 +15,7 @@\n 96.92165507\t0\t0\tNA\tNA\tNA\tNA\tNA\n 98.91909786\t0\t0\tNA\tNA\tNA\tNA\tNA\n 98.98406631\t0\t0\tNA\tNA\tNA\tNA\tNA\n-100.0755839\t1.06419563943209\t100.0756904\t"N-Methyl 2-pyrrolidone"\tSolvent\tNA\t[M+H]+\tNA\n+100.0755839\t1.1\t100.0756904\t"N-Methyl 2-pyrrolidone"\tSolvent\tNA\t[M+H]+\tNA\n 101.0789407\t0\t0\tNA\tNA\tNA\tNA\tNA\n 102.0462629\t0\t0\tNA\tNA\tNA\tNA\tNA\n 102.0912233\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -145,7 +145,7 @@\n 147.0471741\t0\t0\tNA\tNA\tNA\tNA\tNA\n 147.0632072\t0\t0\tNA\tNA\tNA\tNA\tNA\n 147.0761518\t0\t0\tNA\tNA\tNA\tNA\tNA\n-147.112574\t1.56342856185767\t147.1128044\tAcetonitrile.2.Methanol.2\tSolvent\tNA\t[M+H]+\tNA\n+147.112574\t1.6\t147.1128044\tAcetonitrile.2.Methanol.2\tSolvent\tNA\t[M+H]+\tNA\n 148.0390438\t0\t0\tNA\tNA\tNA\tNA\tNA\n 148.0471662\t0\t0\tNA\tNA\tNA\tNA\tNA\n 148.0601901\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -158,7 +158,7 @@\n 150.0771458\t0\t0\tNA\tNA\tNA\tNA\tNA\n 151.0475439\t0\t0\tNA\tNA\tNA\tNA\tNA\n 151.061156\t0\t0\tNA\tNA\tNA\tNA\tNA\n-151.0965407\t0.359372886688464\t151.0964864\tPEG.3\tPolyether\tNA\t[M+H]+\tNA\n+151.0965407\t0.4\t151.0964864\tPEG.3\tPolyether\tNA\t[M+H]+\tNA\n 152.031561\t0\t0\tNA\tNA\tNA\tNA\tNA\n 152.0703486\t0\t0\tNA\tNA\tNA\tNA\tNA\n 152.0703507\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -171,8 +171,8 @@\n 154.1223586\t0\t0\tNA\tNA\tNA\tNA\tNA\n 156.0765016\t0\t0\tNA\tNA\tNA\tNA\tNA\n 157.0757702\t0\t0\tNA\tNA\tNA\tNA\tNA\n-157.083249\t1.69973566054774\t157.0835164\tPPG.2\tPolyether\tNA\t[M+Na]+\tNA\n-157.0832878\t1.45527893642674\t157.0835164\tPPG.2\tPolyether\tNA\t[M+Na]+\tNA\n+157.083249\t1.7\t157.0835164\tPPG.2\tPolyether\tNA\t[M+Na]+\tNA\n+157.0832878\t1.5\t157.0835164\tPPG.2\tPolyether\tNA\t[M+Na]+\tNA\n 158.1172769\t0\t0\tNA\tNA\tNA\tNA\tNA\n 158.1173077\t0\t0\tNA\tNA\tNA\tNA\tNA\n 159.0274626\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -227,7 +227,7 @@\n 172.1329104\t0\t0\tNA\tNA\tNA\tNA\tNA\n 173.0035517\t0\t0\tNA\tNA\tNA\tNA\tNA\n 173.0706401\t0\t0\tNA\tNA\tNA\tNA\tNA\n-173.078152\t1.61198855416483\t173.0784314\tPEG.3\tPolyether\tNA\t[M+Na]+\tNA\n+173.078152\t1.6\t173.0784314\tPEG.3\tPolyether\tNA\t[M+Na]+\tNA\n 173.472842\t0\t0\tNA\tNA\tNA\tNA\tNA\n 174.013462\t0\t0\tNA\tNA\tNA\tNA\tNA\n 174.0522744\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -311,7 +311,7 @@\n 194.0218758\t0\t0\tNA\tNA\tNA\tNA\tNA\n 195.0873273\t0\t0\tNA\tNA\tNA\tNA\tNA\n 195.1124866\t0\t0\tNA\tNA\tNA\tNA\tNA\n-195.1219036\t4.08872599785358\t195.1227014\tPEG.4\tPolyether\tNA\t[M+H]+\tNA\n+195.1219036\t4.1\t195.1227014\tPEG.4\tPolyether\tNA\t[M+H]+\tNA\n 196.0601088\t0\t0\tNA\tNA\tNA\tNA\tNA\n 196.0907133\t0\t0\tNA\tNA\tNA\tNA\tNA\n 196.1158112\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -358,7 +358,7 @@\n 205.0282474\t0\t0\tNA\tNA\tNA\tNA\tNA\n 205.0297172\t0\t0\tNA\tNA\tNA\tNA\tNA\n 205.0968147\t0\t0\tNA\tNA\tNA\tNA\tNA\n-205.126042\t1.29676367469714\t205.1257764\tMethanol.4.Water.3\tSolvent\tNA\t[M+Na]+\tNA\n+205.126042\t1.3\t205.1257764\tMethanol.4.Water.3\tSolvent\tNA\t[M+Na]+\tNA\n 206.100244\t0\t0\tNA\tNA\tNA\tNA\tNA\n 206.1279561\t0\t0\tNA\tNA\tNA\tNA\tNA\n 206.1383264\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -389,7 +389,7 @@\n 216.9502051\t0\t0\tNA\tNA\tNA\tNA\tNA\n 217.0807139\t0\t0\tNA\tNA\tNA\tNA\tNA\n 217.0968316\t0\t0\tNA\tNA\tNA\tNA\tNA\n-217.104886\t1.10545646586692\t217.1046464\tPEG.4\tPolyether\tNA\t[M+Na]+\tNA\n+217.104886\t1.1\t217.1046464\tPEG.4\tPolyether\tNA\t[M+Na]+\tNA\n 217.1290817\t0\t0\tNA\tNA\tNA\tNA\tNA\n 217.1542559\t0\t0\tNA\tNA\tNA\tNA\tNA\n 217.9521857\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -415,7 +415,7 @@\n 224.8756908\t0\t0\tNA\tNA\tNA\tNA\tNA\n 225.0145701\t0\t0\tNA\tNA\tNA\tNA\tNA\n 225.0729456\t0\t0\tNA\tNA\tNA\tNA\tNA\n-225.195742\t1.76291077475168\t225.1961394\t1,3-Dicyclohexylurea\tunknown\tNA\t[M+H]+\tNA\n+225.195742\t1.8\t225.1961394\t1,3-Dicyclohexylurea\tunknown\tNA\t[M+H]+\tNA\n 226.0236811\t0\t0\tNA\tNA\tNA\tNA\tNA\n 226.0446608\t0\t0\tNA\tNA\tNA\tNA\tNA\n 226.1042764\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -462,7 +462,7 @@\n 232.9277275\t0\t0\tNA\tNA\tNA\tNA\tNA\n 232.9850703\t0\t0\tNA\tNA\tNA\tNA\tNA\n 233.0302896\t0\t0\tNA\tNA\tNA\tNA\tNA\n-233.077925\t2.82738058526993\t233.0785844\tPEG.4\tPolyether\tNA\t[M+K]+\tNA\n+233.077925\t2.8\t233.0785844\tPEG.4\tPolyether\tNA\t[M+K]+\tNA\n 233.0916419\t0\t0\tNA\tNA\tNA\tNA\tNA\n 233.1572231\t0\t0\tNA\tNA\tNA\tNA\tNA\n 233.988279\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -478,7 +478,7 @@\n 238.0988769\t0\t0\tNA\tNA\tNA\tNA\tNA\n 238.1773226\t0\t0\tNA\tNA\tNA\tNA\tNA\n 239.0886308\t0\t0\tNA\tNA\tNA\tNA\tNA\n-239.1484627\t1.89714788411224\t239.1489164\tPEG.5\tPolyether\tNA\t[M+H]+\tNA\n+239.1484627\t1.9\t239.1489164\tPEG.5\tPolyether\tNA\t[M+H]+\tNA\n 240.0958566\t0\t0\tNA\tNA\tNA\tNA\tNA\n 240.1014567\t0\t0\tNA\tNA\tNA\tNA\tNA\n 240.1490898\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -526,7 +5'..b'"\tPlasticiser\tNA\t[M+H]+\tNA\n 392.0724601\t0\t0\tNA\tNA\tNA\tNA\tNA\n 392.1071187\t0\t0\tNA\tNA\tNA\tNA\tNA\n 392.7477948\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1065,7 +1065,7 @@\n 396.3099674\t0\t0\tNA\tNA\tNA\tNA\tNA\n 396.3311005\t0\t0\tNA\tNA\tNA\tNA\tNA\n 397.1101932\t0\t0\tNA\tNA\tNA\tNA\tNA\n-397.2939511\t2.26608031032768\t397.2948514\t"Triton X-101.4"\tDetergent\tNA\t[M+H]+\tNA\n+397.2939511\t2.3\t397.2948514\t"Triton X-101.4"\tDetergent\tNA\t[M+H]+\tNA\n 397.3344487\t0\t0\tNA\tNA\tNA\tNA\tNA\n 398.1524415\t0\t0\tNA\tNA\tNA\tNA\tNA\n 398.1929268\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1110,7 +1110,7 @@\n 415.0822715\t0\t0\tNA\tNA\tNA\tNA\tNA\n 415.1506333\t0\t0\tNA\tNA\tNA\tNA\tNA\n 415.1516929\t0\t0\tNA\tNA\tNA\tNA\tNA\n-415.252907\t2.0927005816241\t415.2537764\tPEG.9\tPolyether\tNA\t[M+H]+\tNA\n+415.252907\t2.1\t415.2537764\tPEG.9\tPolyether\tNA\t[M+H]+\tNA\n 415.281043\t0\t0\tNA\tNA\tNA\tNA\tNA\n 415.3027175\t0\t0\tNA\tNA\tNA\tNA\tNA\n 415.3027311\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1119,7 +1119,7 @@\n 416.2117945\t0\t0\tNA\tNA\tNA\tNA\tNA\n 416.3150476\t0\t0\tNA\tNA\tNA\tNA\tNA\n 418.2638074\t0\t0\tNA\tNA\tNA\tNA\tNA\n-419.2758705\t2.20833123283683\t419.2767964\t"Triton X-101.4"\tDetergent\tNA\t[M+Na]+\tNA\n+419.2758705\t2.2\t419.2767964\t"Triton X-101.4"\tDetergent\tNA\t[M+Na]+\tNA\n 421.2317051\t0\t0\tNA\tNA\tNA\tNA\tNA\n 421.3392049\t0\t0\tNA\tNA\tNA\tNA\tNA\n 422.1499246\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1167,7 +1167,7 @@\n 440.2762321\t0\t0\tNA\tNA\tNA\tNA\tNA\n 440.3572692\t0\t0\tNA\tNA\tNA\tNA\tNA\n 441.2966141\t0\t0\tNA\tNA\tNA\tNA\tNA\n-441.3201473\t2.08261509387926\t441.3210664\t"Triton X-101.5"\tDetergent\tNA\t[M+H]+\tNA\n+441.3201473\t2.1\t441.3210664\t"Triton X-101.5"\tDetergent\tNA\t[M+H]+\tNA\n 441.3606244\t0\t0\tNA\tNA\tNA\tNA\tNA\n 442.9808571\t0\t0\tNA\tNA\tNA\tNA\tNA\n 443.2394236\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1190,17 +1190,17 @@\n 452.7364297\t0\t0\tNA\tNA\tNA\tNA\tNA\n 453.2381261\t0\t0\tNA\tNA\tNA\tNA\tNA\n 454.2555222\t0\t0\tNA\tNA\tNA\tNA\tNA\n-454.291934\t1.8622386546709\t454.2927804\t"Diisooctyl phthalate"\tPlasticiser\tNA\t[M+Na+CH3CN]+\tNA\n+454.291934\t1.9\t454.2927804\t"Diisooctyl phthalate"\tPlasticiser\tNA\t[M+Na+CH3CN]+\tNA\n 454.3729132\t0\t0\tNA\tNA\tNA\tNA\tNA\n 454.3882061\t0\t0\tNA\tNA\tNA\tNA\tNA\n 455.2951812\t0\t0\tNA\tNA\tNA\tNA\tNA\n-455.3333725\t2.06200567914666\t455.3343114\t"Triton X-100R.5"\tBuffer\tNA\t[M+Na]+\tNA\n+455.3333725\t2.1\t455.3343114\t"Triton X-100R.5"\tBuffer\tNA\t[M+Na]+\tNA\n 456.3310252\t0\t0\tNA\tNA\tNA\tNA\tNA\n 456.7096842\t0\t0\tNA\tNA\tNA\tNA\tNA\n 457.3490609\t0\t0\tNA\tNA\tNA\tNA\tNA\n 458.3467156\t0\t0\tNA\tNA\tNA\tNA\tNA\n 458.3467224\t0\t0\tNA\tNA\tNA\tNA\tNA\n-459.2788732\t2.4346863425461\t459.2799914\tPEG.10\tPolyether\tNA\t[M+H]+\tNA\n+459.2788732\t2.4\t459.2799914\tPEG.10\tPolyether\tNA\t[M+H]+\tNA\n 459.3499516\t0\t0\tNA\tNA\tNA\tNA\tNA\n 460.2379915\t0\t0\tNA\tNA\tNA\tNA\tNA\n 460.2811563\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1209,7 +1209,7 @@\n 462.9644995\t0\t0\tNA\tNA\tNA\tNA\tNA\n 463.1054419\t0\t0\tNA\tNA\tNA\tNA\tNA\n 463.2318008\t0\t0\tNA\tNA\tNA\tNA\tNA\n-463.3020178\t2.14460538013223\t463.3030114\t"Triton X-101.5"\tDetergent\tNA\t[M+Na]+\tNA\n+463.3020178\t2.1\t463.3030114\t"Triton X-101.5"\tDetergent\tNA\t[M+Na]+\tNA\n 464.190569\t0\t0\tNA\tNA\tNA\tNA\tNA\n 464.2819063\t0\t0\tNA\tNA\tNA\tNA\tNA\n 465.1938897\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1275,7 +1275,7 @@\n 495.32661\t0\t0\tNA\tNA\tNA\tNA\tNA\n 496.3299124\t0\t0\tNA\tNA\tNA\tNA\tNA\n 496.3388517\t0\t0\tNA\tNA\tNA\tNA\tNA\n-497.2348418\t2.07668472358447\t497.2358744\tPEG.10\tPolyether\tNA\t[M+K]+\tNA\n+497.2348418\t2.1\t497.2358744\tPEG.10\tPolyether\tNA\t[M+K]+\tNA\n 497.3421411\t0\t0\tNA\tNA\tNA\tNA\tNA\n 498.3452392\t0\t0\tNA\tNA\tNA\tNA\tNA\n 499.3464485\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1381,7 +1381,7 @@\n 546.6129316\t0\t0\tNA\tNA\tNA\tNA\tNA\n 547.3554569\t0\t0\tNA\tNA\tNA\tNA\tNA\n 547.3579027\t0\t0\tNA\tNA\tNA\tNA\tNA\n-547.4025665\t0.222688031551273\t547.4026884\t"Didodecyl 3,3\'-thiodipropanoate sulfone product"\tAntioxidant\tNA\t[M+H]+\tNA\n+547.4025665\t0.2\t547.4026884\t"Didodecyl 3,3\'-thiodipropanoate sulfone product"\tAntioxidant\tNA\t[M+H]+\tNA\n 548.2738639\t0\t0\tNA\tNA\tNA\tNA\tNA\n 548.3337029\t0\t0\tNA\tNA\tNA\tNA\tNA\n 548.3586826\t0\t0\tNA\tNA\tNA\tNA\tNA\n@@ -1457,7 +1457,7 @@\n 594.3519497\t0\t0\tNA\tNA\tNA\tNA\tNA\n 594.3756219\t0\t0\tNA\tNA\tNA\tNA\tNA\n 595.3480399\t0\t0\tNA\tNA\tNA\tNA\tNA\n-595.3789423\t4.55860932789326\t595.3816564\t"Triton X-101.8"\tDetergent\tNA\t[M+Na]+\tNA\n+595.3789423\t4.6\t595.3816564\t"Triton X-101.8"\tDetergent\tNA\t[M+Na]+\tNA\n 596.288804\t0\t0\tNA\tNA\tNA\tNA\tNA\n 596.6232016\t0\t0\tNA\tNA\tNA\tNA\tNA\n 598.2639687\t0\t0\tNA\tNA\tNA\tNA\tNA\n' |
| b |
| diff -r de13e2c45971 -r 2744d20c830a test-data/outTab_test03.tabular --- a/test-data/outTab_test03.tabular Tue Jan 21 15:49:00 2020 -0500 +++ b/test-data/outTab_test03.tabular Fri Nov 27 11:21:58 2020 +0000 |
| [ |
| @@ -1,10 +1,10 @@ _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ -44.9981010714674 2.27787390043874 44.9982036 "Formic acid" unknown [M-H]- NA NA -44.9981024029652 2.24898372588555 44.9982036 "Formic acid" unknown [M-H]- NA NA -44.998112256197 2.02897400406895 44.9982036 "Formic acid" unknown [M-H]- NA NA +44.9981010714674 2.3 44.9982036 "Formic acid" unknown [M-H]- NA NA +44.9981024029652 2.2 44.9982036 "Formic acid" unknown [M-H]- NA NA +44.998112256197 2.0 44.9982036 "Formic acid" unknown [M-H]- NA NA 57.034452592233 0 0 NA NA NA NA NA -59.0137157156687 2.33674491307088 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA -59.0137129234658 2.38419162309737 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +59.0137157156687 2.3 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +59.0137129234658 2.4 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA 61.9882231262141 0 0 NA NA NA NA NA 71.0137007829942 0 0 NA NA NA NA NA 71.0136946160437 0 0 NA NA NA NA NA @@ -13,10 +13,10 @@ 74.0246025925501 0 0 NA NA NA NA NA 75.0086106690331 0 0 NA NA NA NA NA 78.9187053591132 0 0 NA NA NA NA NA -78.9589162539509 1.77687342552627 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA -79.9572959941509 0.870464654095999 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA -79.9572310694573 1.68214929658035 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA -79.9572880455522 0.970518159092524 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +78.9589162539509 1.8 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA +79.9572959941509 0.9 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +79.9572310694573 1.7 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +79.9572880455522 1.0 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA 80.9166655796872 0 0 NA NA NA NA NA 80.9651104476057 0 0 NA NA NA NA NA 80.9651013882625 0 0 NA NA NA NA NA @@ -36,7 +36,7 @@ 93.0345431859462 0 0 NA NA NA NA NA 94.0379172370326 0 0 NA NA NA NA NA 94.9249599715485 0 0 NA NA NA NA NA -94.9807499641041 0.953877496589996 94.9808406 Methanesulfonate unknown [M-H]- NA NA +94.9807499641041 1.0 94.9808406 Methanesulfonate unknown [M-H]- NA NA 95.0138235296212 0 0 NA NA NA NA NA 96.9600605566796 0 0 NA NA NA NA NA 96.9600063916444 0 0 NA NA NA NA NA @@ -145,7 +145,7 @@ 125.097165060709 0 0 NA NA NA NA NA 125.994159276515 0 0 NA NA NA NA NA 126.019639568209 0 0 NA NA NA NA NA -126.904905319881 0.947953900574352 126.9050256 "Iodine anion (Iodide)" unknown [M]- NA NA +126.904905319881 0.9 126.9050256 "Iodine anion (Iodide)" unknown [M]- NA NA 126.987197831375 0 0 NA NA NA NA NA 127.040071736318 0 0 NA NA NA NA NA 127.051317791524 0 0 NA NA NA NA NA |