Mercurial > repos > fgiacomoni > bih4maconda
changeset 1:2744d20c830a draft default tip
" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"
| author | fgiacomoni |
|---|---|
| date | Fri, 27 Nov 2020 11:21:58 +0000 |
| parents | de13e2c45971 |
| children | |
| files | 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 |
| diffstat | 7 files changed, 133 insertions(+), 120 deletions(-) [+] |
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--- a/Dockerfile Tue Jan 21 15:49:00 2020 -0500 +++ b/Dockerfile Fri Nov 27 11:21:58 2020 +0000 @@ -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/*
--- a/bih4maconda.pl Tue Jan 21 15:49:00 2020 -0500 +++ b/bih4maconda.pl Fri Nov 27 11:21:58 2020 +0000 @@ -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
--- a/bih4maconda.xml Tue Jan 21 15:49:00 2020 -0500 +++ b/bih4maconda.xml Fri Nov 27 11:21:58 2020 +0000 @@ -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
--- 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 @@ -15,7 +15,7 @@ VAR_27 96.92165507 96.92154964 96.92170175 46.61385545 46.48986639 46.75013254 16 16 0 2433505.436 2500518.991 2505547.305 2660530.118 2349129.418 2675669.4 2379668.974 2715987.269 1803100.765 1537154.035 1681783.736 912795.5827 812650.2245 856413.5308 543964.3463 524507.4724 574851.7776 9811.16257 11405.53941 8089.828272 5540.896282 6821.448325 5923.810786 96.92165507 0 0 NA NA NA NA NA VAR_30 98.91909786 98.91871796 98.91921625 46.61662114 46.48986639 47.0931121 11 11 0 767805.2073 918126.9583 1055350.055 995672.3538 821788.2329 1042853.5 927824.7847 758735.0279 442091.0793 548231.9154 547611.6855 287012.6989 247159.3165 230436.7805 142637.2377 152511.8447 180738.457 0 0 0 0 0 682.2775826 98.91909786 0 0 NA NA NA NA NA VAR_33 98.98406631 98.98397871 98.98410801 570.6804754 570.4879454 571.0763252 23 17 6 212825.7869 197903.0549 227424.4663 197660.4188 203600.452 212223.7593 246143.6114 202297.5947 165667.4766 184641.2733 139368.0166 105757.3517 142244.7433 142581.022 111071.6625 107330.8708 102254.6252 98809.35609 95213.4783 83477.12797 96858.394 118103.5264 79631.64735 98.98406631 0 0 NA NA NA NA NA -VAR_36 100.0755839 100.0755534 100.0756268 123.3909543 122.4877991 124.2034864 17 17 0 10379014 9194156.473 8287129.694 9316888.131 9361315.67 9325423.443 9392908.539 9151408.759 4751421.687 4943505.095 4806196.446 2729962.511 2591995.615 2634312.286 1491062.156 1494469.251 1423129.768 313444.9046 345536.6347 304696.6681 309295.317 321221.7797 318089.2621 100.0755839 1.06419563943209 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA +VAR_36 100.0755839 100.0755534 100.0756268 123.3909543 122.4877991 124.2034864 17 17 0 10379014 9194156.473 8287129.694 9316888.131 9361315.67 9325423.443 9392908.539 9151408.759 4751421.687 4943505.095 4806196.446 2729962.511 2591995.615 2634312.286 1491062.156 1494469.251 1423129.768 313444.9046 345536.6347 304696.6681 309295.317 321221.7797 318089.2621 100.0755839 1.1 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA VAR_38 101.0789407 101.0788798 101.0789991 123.3111477 122.4877991 124.7587464 17 17 0 574482.2939 485270.5184 488919.5307 490720.8051 528704.0728 483905.0828 548863.5601 499284.959 282079.0906 259282.5992 270213.737 123811.7877 128987.4409 118608.2786 63815.43481 68015.26001 63038.33706 3302.181752 2350.830248 6494.202281 2049.606453 3643.217023 1770.418516 101.0789407 0 0 NA NA NA NA NA VAR_39 102.0462629 102.0461794 102.046328 126.3723424 124.6991713 127.5040325 17 17 0 883911.1894 804411.8161 611894.2215 763523.0782 781401.3679 795408.2243 755593.3952 832832.7145 361706.8481 386227.5971 375912.2991 175966.4749 183710.8689 159990.1259 81333.79169 75343.02789 81707.27814 0 0 462.0300747 0 0 662.1424541 102.0462629 0 0 NA NA NA NA NA VAR_41 102.0912233 102.0911389 102.0912629 48.15826497 47.62862587 48.36150381 21 17 0 1318473.735 1394716.87 1989588.565 1426927.855 1484307.217 1617816.83 1480479.652 1516190.211 1407708.75 1357815.262 1435946.546 1049746.901 940054.1999 923874.2288 674925.4088 659853.778 689058.9911 203542.6095 207026.2907 159187.0278 128761.9967 114327.1418 161510.9935 102.0912233 0 0 NA NA NA NA NA @@ -145,7 +145,7 @@ VAR_237 147.0471741 147.0470544 147.0472032 91.44819656 91.11505713 91.78772859 10 10 0 142588.0678 131475.3783 53902.64064 112961.267 116149.144 112447.5357 97785.12824 115171.4324 45947.28043 37968.63254 41642.46447 35513.53278 18891.54646 18952.80261 10088.24887 10079.12931 6643.640946 0 0 0 0 0 0 147.0471741 0 0 NA NA NA NA NA VAR_238 147.0632072 147.0629355 147.0640599 254.6956441 254.0116891 255.0381374 18 17 0 1304679.663 1213383.877 873015.1582 1089119.595 1111062.416 1103774.282 1192134.679 1121079.737 566375.9232 546384.2345 493857.3515 283396.624 257211.695 241172.386 119233.9018 148662.8648 140503.8312 9337.403445 563.8724023 1971.915327 0 0 0 147.0632072 0 0 NA NA NA NA NA VAR_239 147.0761518 147.0760622 147.0762226 48.76259135 48.28156098 49.77836382 16 16 0 3319979.028 3434999.581 2844178.118 2955482.262 2870718.263 3303928.998 3490954.199 3116919.005 2830582.104 2903639.741 2877707.116 2488611.662 2556300.632 2359293.644 2430812.217 2584365.083 2530990.849 9071.644139 8527.456971 4133.940834 2193.125158 9365.550199 5420.199893 147.0761518 0 0 NA NA NA NA NA -VAR_241 147.112574 147.1125062 147.1126577 43.39830785 43.26916006 44.08904762 17 17 0 1724881.554 1483329.752 1406457.013 1695198.6 1736376.024 1678383.324 1710627.439 1639295.666 1223806.647 1321483.815 1302068.848 883451.2462 1047010.394 880824.0696 681006.6321 693032.1918 729898.1926 5828.904093 0 5920.861351 7086.559034 9555.520402 1022.571113 147.112574 1.56342856185767 147.1128044 Acetonitrile.2.Methanol.2 Solvent NA [M+H]+ NA +VAR_241 147.112574 147.1125062 147.1126577 43.39830785 43.26916006 44.08904762 17 17 0 1724881.554 1483329.752 1406457.013 1695198.6 1736376.024 1678383.324 1710627.439 1639295.666 1223806.647 1321483.815 1302068.848 883451.2462 1047010.394 880824.0696 681006.6321 693032.1918 729898.1926 5828.904093 0 5920.861351 7086.559034 9555.520402 1022.571113 147.112574 1.6 147.1128044 Acetonitrile.2.Methanol.2 Solvent NA [M+H]+ NA VAR_242 148.0390438 148.0390128 148.0390825 82.7496495 82.32495821 83.05144754 11 11 0 116947.2533 124479.3659 78150.45101 90543.59829 111653.2185 111700.2378 103026.4201 139002.4604 83677.18009 85672.16302 60597.6671 68524.02588 66213.11218 74563.32991 53865.02121 69310.51952 61632.90084 48668.14594 61702.09332 35296.00458 34731.62296 62265.23983 45795.85368 148.0390438 0 0 NA NA NA NA NA VAR_243 148.0471662 148.0469611 148.0472131 69.88651932 69.38534315 70.32982532 16 16 0 426718.8037 406930.992 360152.8197 443565.0799 426162.7476 372335.6474 391377.8228 430941.883 226864.4466 230380.2277 204127.1364 104508.3486 103083.7306 105588.706 52239.80161 44173.6961 44706.12184 0 720.8469673 0 0 0 0 148.0471662 0 0 NA NA NA NA NA VAR_244 148.0601901 148.0601149 148.0602905 49.34801849 48.82045075 49.85072208 17 17 0 777133.6612 667895.2763 657907.1246 697623.2119 654183.956 648407.2926 677688.6538 729657.0262 542566.992 604928.2428 601043.1539 437140.9701 454785.5416 447401.538 382964.9919 400558.2535 419173.6485 5254.525302 9185.611633 2887.745185 0 6102.607483 2124.854054 148.0601901 0 0 NA NA NA NA NA @@ -158,7 +158,7 @@ VAR_255 150.0771458 150.0771165 150.0771922 55.17561258 54.67694557 55.77579028 10 10 0 351738.9965 349666.4499 399783.447 394605.1078 388369.4396 347003.9713 393285.7724 366801.3007 230673.5723 279861.7096 233089.718 244510.8434 253770.2178 227371.7603 166995.6415 174239.3485 188631.2491 130832.5631 163969.7207 219611.4712 208059.3492 200706.8201 147126.3136 150.0771458 0 0 NA NA NA NA NA VAR_257 151.0475439 151.0474983 151.047648 48.16531623 47.14467116 48.27214404 17 17 0 1546980.038 1229729.048 1037189.029 1228741.841 1294813.759 1312004.472 1236773.891 1280723.103 837003.2005 884823.1788 890791.2817 605193.6548 616885.2524 660590.5373 457071.1368 435584.5315 425561.4847 0 0 0 0 0 0 151.0475439 0 0 NA NA NA NA NA VAR_258 151.061156 151.0610746 151.0612032 100.8920481 100.3467386 101.1868416 12 12 0 674464.535 561471.5802 470028.1959 541012.2092 521336.0307 515474.0047 520287.5721 589262.1072 313621.3099 310229.9386 383075.3205 278491.3077 235525.2042 261666.6602 209036.0672 202404.7101 233018.9813 147052.1476 157310.4429 216646.8816 208166.9846 199991.4121 153807.4525 151.061156 0 0 NA NA NA NA NA -VAR_260 151.0965407 151.0961882 151.0967523 85.79222384 85.59098108 86.36941359 13 12 0 237051.1651 158761.5232 199675.3569 201697.0911 158362.5484 151373.5227 191188.0149 214458.1231 92048.46331 115517.3212 111992.5938 111509.0224 110292.4776 62264.67724 71045.87063 86770.34394 113079.373 78232.91595 50969.9184 33965.7096 42981.63254 23929.47541 75001.44257 151.0965407 0.359372886688464 151.0964864 PEG.3 Polyether NA [M+H]+ NA +VAR_260 151.0965407 151.0961882 151.0967523 85.79222384 85.59098108 86.36941359 13 12 0 237051.1651 158761.5232 199675.3569 201697.0911 158362.5484 151373.5227 191188.0149 214458.1231 92048.46331 115517.3212 111992.5938 111509.0224 110292.4776 62264.67724 71045.87063 86770.34394 113079.373 78232.91595 50969.9184 33965.7096 42981.63254 23929.47541 75001.44257 151.0965407 0.4 151.0964864 PEG.3 Polyether NA [M+H]+ NA VAR_261 152.031561 152.0314944 152.0316097 48.15826497 47.25758152 48.76430775 17 16 0 710809.1475 659240.3103 568740.3995 654931.4415 581618.0665 677164.4932 693496.1288 546403.973 438869.3511 453885.9334 514867.8326 311403.037 306586.2109 315433.6504 217194.0902 250854.5509 190908.3192 0 0 0 0 0 1033.852505 152.031561 0 0 NA NA NA NA NA VAR_262 152.0703486 152.0702925 152.0704012 172.7947122 171.0256231 174.2685854 17 17 0 9516670.464 8436079.874 6500027.808 8274397.624 8411504.12 8235531.465 8382999.042 8190242.344 4147825.426 4212821.309 4174607.797 2128586.333 2090180.03 2125770.205 1101423.345 1066771.95 1064305.778 86846.51833 68030.35397 78534.35298 72260.15166 84580.73541 80158.62896 152.0703486 0 0 NA NA NA NA NA VAR_263 152.0703507 152.0702629 152.0703783 94.10184027 93.72324871 94.53905525 17 17 0 5863437.116 5086474.916 4136536.462 5243417.085 5172173.199 5235423.375 5260553.647 5201204.818 2424110.565 2439185.777 2472112.444 1259500.419 1257105.903 1301912.833 702760.7118 679056.8782 694199.6724 143733.2098 137703.529 113349.3652 135712.7886 135493.8309 120458.0732 152.0703507 0 0 NA NA NA NA NA @@ -171,8 +171,8 @@ VAR_272 154.1223586 154.122324 154.1224348 275.0385027 274.68607 275.4482019 12 12 0 128582.2297 106068.0486 84058.00188 105181.4747 96750.31969 107451.22 97154.83779 98066.66858 41193.6049 53755.65583 50350.28865 31121.79448 28157.38148 34157.38283 30092.4456 24761.61174 24391.73116 7484.827911 12571.52365 13809.64061 10753.522 4809.179355 6869.448327 154.1223586 0 0 NA NA NA NA NA VAR_277 156.0765016 156.0764096 156.0765705 45.01425299 44.47260812 48.09798395 19 17 2 4162670.166 3760152.063 3273050.943 3799765.344 3695722.971 4146723.064 3718957.167 3658307.674 2856198.722 3096757.374 2986056.259 2186211.415 2189996.028 2143867.44 1641899.552 1760139.675 1480968.81 92195.18233 73904.07876 93712.63948 112663.4651 141374.3861 113317.016 156.0765016 0 0 NA NA NA NA NA VAR_280 157.0757702 157.0757075 157.0758303 254.7586575 254.4198714 255.0381374 11 11 0 156949.8449 138101.7781 111370.0951 135707.4833 91698.82156 127908.5867 120686.6739 138103.8117 59070.98608 63333.68842 70602.13816 37326.34287 40894.88986 30836.8288 18643.63046 20526.6845 16660.2928 0 0 0 0 0 0 157.0757702 0 0 NA NA NA NA NA -VAR_281 157.083249 157.0831982 157.0836121 140.7062306 140.2932059 141.1505874 9 9 0 76562.11287 73077.32245 68194.3801 68495.79654 68524.94307 75685.87146 68346.13459 65937.60889 22600.83965 24949.57811 37554.78007 13541.33201 8548.711082 13032.10154 8264.223355 4168.513686 3272.396305 0 0 1472.544397 640.8269102 0 0 157.083249 1.69973566054774 157.0835164 PPG.2 Polyether NA [M+Na]+ NA -VAR_282 157.0832878 157.0832283 157.0836492 165.2822579 163.1965369 167.0133432 12 12 0 209634.5775 194914.0618 170173.0386 192515.3214 184927.8042 178482.9017 180177.4606 176873.707 82386.98472 88677.37602 71468.05108 36804.10684 35776.15032 43284.34612 14402.21215 16406.0773 13854.16599 0 0 2351.501802 1117.030706 2572.050198 0 157.0832878 1.45527893642674 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +VAR_281 157.083249 157.0831982 157.0836121 140.7062306 140.2932059 141.1505874 9 9 0 76562.11287 73077.32245 68194.3801 68495.79654 68524.94307 75685.87146 68346.13459 65937.60889 22600.83965 24949.57811 37554.78007 13541.33201 8548.711082 13032.10154 8264.223355 4168.513686 3272.396305 0 0 1472.544397 640.8269102 0 0 157.083249 1.7 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +VAR_282 157.0832878 157.0832283 157.0836492 165.2822579 163.1965369 167.0133432 12 12 0 209634.5775 194914.0618 170173.0386 192515.3214 184927.8042 178482.9017 180177.4606 176873.707 82386.98472 88677.37602 71468.05108 36804.10684 35776.15032 43284.34612 14402.21215 16406.0773 13854.16599 0 0 2351.501802 1117.030706 2572.050198 0 157.0832878 1.5 157.0835164 PPG.2 Polyether NA [M+Na]+ NA VAR_285 158.1172769 158.1172241 158.1173557 56.79354723 56.45446976 56.94172056 17 17 0 1649432.453 1573772.402 1420420.88 1511475.345 1592565.395 1482488.017 1434703.36 1466211.333 840526.4333 831145.5412 883399.6954 494473.2346 432277.0716 445872.8476 239357.3335 244011.3386 215647.3996 7350.522451 10235.50224 9373.184985 10176.81782 10743.49209 6687.90298 158.1172769 0 0 NA NA NA NA NA VAR_286 158.1173077 158.1172195 158.1173549 250.9223476 250.714447 251.6289772 9 9 0 114730.6835 82788.28093 250874.384 130948.6094 111860.8539 159994.215 101026.449 109905.2064 119911.3158 51877.29496 141492.0579 72724.0071 76368.74813 69958.18296 32711.71385 44631.95893 40131.23591 25807.35378 23954.11777 37481.23071 37425.81418 44961.89849 21782.69738 158.1173077 0 0 NA NA NA NA NA VAR_291 159.0274626 159.0273717 159.0275237 59.50021321 59.02221187 59.67491154 17 17 0 1243067.684 1177247.306 846936.7728 1068345.471 1046022.328 1127484.143 1097355.566 1100995.6 533462.5791 584196.948 579513.3075 319705.0497 302460.5627 281505.5005 148681.9771 158456.8523 139985.9839 0 0 643.9969953 0 0 0 159.0274626 0 0 NA NA NA NA NA @@ -227,7 +227,7 @@ VAR_368 172.1329104 172.1328375 172.1330351 274.9402687 274.6086657 275.6607455 16 16 0 583589.1903 513127.1367 398901.6372 475964.0315 481964.7867 498142.555 471262.1908 470538.0748 260509.9863 261310.4751 299354.5338 146756.3231 151605.6093 151945.4512 99458.52408 147084.0952 126011.3149 82724.26687 108112.0705 63942.73102 70896.24704 73505.29312 85611.08738 172.1329104 0 0 NA NA NA NA NA VAR_372 173.0035517 173.0034505 173.0035962 322.0717087 321.7812556 322.2972569 12 12 0 186931.908 411507.0691 234911.8358 310833.7623 317594.7632 302351.7591 282322.8463 278072.4845 152692.0056 127989.3288 146258.9671 62574.44899 56245.94151 59057.69249 35221.63101 34447.13684 30745.00363 1331.574077 0 0 2351.798773 6990.742279 1571.555548 173.0035517 0 0 NA NA NA NA NA VAR_374 173.0706401 173.0705838 173.0708353 368.3148613 367.9811374 368.5421734 12 12 0 227303.4166 220712.5381 589208.9927 330864.6223 383298.7899 302477.8505 316208.7794 303872.5229 126077.0091 143477.9112 143096.074 50222.37905 51807.64051 52226.99563 18405.49752 17230.02159 21874.89702 2992.652087 1709.257931 5162.97344 43025.52638 52855.48986 36354.07484 173.0706401 0 0 NA NA NA NA NA -VAR_375 173.078152 173.0780847 173.0783994 74.73500104 74.15911937 86.11578217 14 12 0 405179.5881 333126.2606 186506.3119 229172.4265 389620.4224 309695.391 363276.1073 384562.8647 199846.8098 123452.3784 191714.2953 107233.2472 112473.9187 85433.45714 55928.52946 70741.69596 72801.36997 14337.37587 8665.243591 12552.04981 14699.76348 5140.15981 5116.652037 173.078152 1.61198855416483 173.0784314 PEG.3 Polyether NA [M+Na]+ NA +VAR_375 173.078152 173.0780847 173.0783994 74.73500104 74.15911937 86.11578217 14 12 0 405179.5881 333126.2606 186506.3119 229172.4265 389620.4224 309695.391 363276.1073 384562.8647 199846.8098 123452.3784 191714.2953 107233.2472 112473.9187 85433.45714 55928.52946 70741.69596 72801.36997 14337.37587 8665.243591 12552.04981 14699.76348 5140.15981 5116.652037 173.078152 1.6 173.0784314 PEG.3 Polyether NA [M+Na]+ NA VAR_377 173.472842 173.4726897 173.4729291 46.73540618 40.60081216 48.09798395 16 14 2 1348604.582 1346573.257 1164850.486 1409189.8 1297869.419 1311454.882 1442798.867 1310706.868 945131.477 999749.8251 920524.2763 699696.8426 773188.3161 745458.169 555490.9774 647396.3816 693488.7728 282574.0206 301094.4371 261748.538 535293.5832 512501.1752 462820.954 173.472842 0 0 NA NA NA NA NA VAR_378 174.013462 174.0134412 174.0135224 64.92576808 64.79914429 65.08462105 10 10 0 228010.6615 248144.0771 177587.7167 212316.5963 214356.884 204260.396 204923.2274 208718.6189 78561.12492 82802.52778 108832.585 40886.11681 47869.3748 44531.50244 25575.78041 25030.41148 17693.80593 2643.299333 2869.49402 0 0 0 0 174.013462 0 0 NA NA NA NA NA VAR_379 174.0522744 174.052189 174.0524294 172.6183304 171.9777852 174.8248314 11 11 0 72038.78085 61935.53025 45613.71548 56756.75646 59837.00334 56219.61178 60403.08512 53372.57844 22598.45571 24575.46489 21866.43222 12916.91942 8442.608109 8780.142176 4503.527302 1127.716413 5751.632715 0 0 0 0 0 0 174.0522744 0 0 NA NA NA NA NA @@ -311,7 +311,7 @@ VAR_494 194.0218758 194.021819 194.0219262 62.21074824 62.09243916 62.27461815 9 9 0 456378.0192 480840.4358 196894.7097 405633.2506 341220.3431 418095.2599 390546.0821 379217.814 149924.2099 137924.8223 143709.1895 68357.1883 86286.11782 56841.49476 35873.55228 31488.48741 33386.70432 0 0 0 0 0 0 194.0218758 0 0 NA NA NA NA NA VAR_498 195.0873273 195.0872595 195.0873892 293.2196562 292.8833534 293.5535182 18 17 0 39925322.08 32292810 25386896.01 33525813.19 33357405.61 32459023.13 31434653.08 30834679.22 15978947.71 15997325.71 15848355.74 8902204.61 9292946.057 9076701.204 5246413.593 5648443.824 4997435.875 2408192.932 2321866.436 1169083.462 1390239.845 1259106.423 2185839.976 195.0873273 0 0 NA NA NA NA NA VAR_500 195.1124866 195.1123939 195.1125987 205.2001946 202.7632467 206.491057 17 17 0 1945323.162 1785838.309 1370625.45 1592048.031 1629038.409 1705612.581 1742333.031 1729911.129 844118.2427 844720.3334 865735.2751 424931.7691 442713.2673 413463.2996 203698.3069 202003.6008 215141.8143 9572.452275 4913.17083 12607.58477 4686.828727 2429.906978 0 195.1124866 0 0 NA NA NA NA NA -VAR_502 195.1219036 195.1215027 195.1222954 139.8639181 138.0452344 142.4670418 12 12 0 1171119.12 999702.9067 1131746.191 1177485.88 1078156.912 1178394.013 1154237.866 1179993.072 610803.1238 622994.822 842267.6016 492551.2834 466099.5243 515887.8881 361452.3598 417083.9553 376353.1984 315005.6611 296529.6508 303439.2852 268469.51 260372.9834 262400.6545 195.1219036 4.08872599785358 195.1227014 PEG.4 Polyether NA [M+H]+ NA +VAR_502 195.1219036 195.1215027 195.1222954 139.8639181 138.0452344 142.4670418 12 12 0 1171119.12 999702.9067 1131746.191 1177485.88 1078156.912 1178394.013 1154237.866 1179993.072 610803.1238 622994.822 842267.6016 492551.2834 466099.5243 515887.8881 361452.3598 417083.9553 376353.1984 315005.6611 296529.6508 303439.2852 268469.51 260372.9834 262400.6545 195.1219036 4.1 195.1227014 PEG.4 Polyether NA [M+H]+ NA VAR_503 196.0601088 196.0599757 196.0601613 251.3560634 251.0727479 251.6937912 11 11 0 138838.3179 126847.0567 84064.64286 123864.4479 128406.6452 124602.5863 128792.2815 112348.3715 54992.04851 51735.75565 53555.0432 26764.10998 20891.68012 34732.10838 13562.11353 13596.82704 9992.932879 0 681.940768 616.3836259 0 0 943.8423582 196.0601088 0 0 NA NA NA NA NA VAR_504 196.0907133 196.0905187 196.091391 293.1774792 292.8833534 293.5535182 17 17 0 3483720.441 2698891.557 2171781.357 2845998.188 2761531.474 2872832.687 2712149.338 2720963.312 1271155.187 1298262.989 1354421.141 664309.6963 697015.1612 690630.559 360447.6151 352049.0209 364069.2491 159172.2277 163995.3368 44751.50955 75955.06563 47813.40926 126304.3063 196.0907133 0 0 NA NA NA NA NA VAR_506 196.1158112 196.1157443 196.1159215 205.2165313 204.5982183 206.491057 12 12 0 146891.779 148572.6622 102558.7199 163905.9436 152031.0924 150408.0318 122379.8089 156293.4175 54837.91136 72631.18708 65915.80094 27161.04803 31600.29794 28867.81355 11066.32497 15342.4271 12133.05809 1099.344765 0 0 0 0 0 196.1158112 0 0 NA NA NA NA NA @@ -358,7 +358,7 @@ VAR_561 205.0282474 205.0281917 205.0283696 62.21299798 61.67218147 62.60353647 14 14 0 257701.2166 227203.8625 241389.9192 258357.4308 239804.2942 268276.2102 250613.9024 233600.5159 198704.0459 181984.0583 195327.6714 118509.6449 126820.2423 153204.9429 94446.01139 88932.06944 79080.27857 0 0 1225.8904 0 0 0 205.0282474 0 0 NA NA NA NA NA VAR_562 205.0297172 205.0296548 205.0300001 322.0557951 321.6989103 322.1722684 14 14 0 301439.3895 570935.7762 376269.6523 501141.4187 480170.476 441943.556 426809.3225 406099.9954 223395.109 201622.5622 206177.386 94216.50613 107123.2903 111750.0806 48648.57094 51165.56413 38744.12372 0 0 0 9731.593403 7991.155081 5243.785734 205.0297172 0 0 NA NA NA NA NA VAR_565 205.0968147 205.0967023 205.0968638 254.6459604 254.0811791 255.0381374 17 17 0 16697488.54 15374640.57 11084959.24 14355029.19 15180127.12 14808796.53 14816090.35 14551468.01 6783038.046 6429820.815 6716866.998 3339966.134 3222597.093 3189335.389 1652610.7 1616266.894 1619452.219 2764.799512 2067.694195 4366.539355 1641.597775 7573.063854 12734.30739 205.0968147 0 0 NA NA NA NA NA -VAR_566 205.126042 205.125822 205.1269382 60.54707528 60.10856325 60.63834513 17 17 0 14564176.1 12839483.28 10219219.57 13002732.45 12650494.02 13371493.04 12918604.21 12685750.81 6567799.07 6507395.668 6835911.997 3461989.523 3485083.666 3442841.408 1770715.745 1751759.681 1743943.929 0 0 0 0 0 0 205.126042 1.29676367469714 205.1257764 Methanol.4.Water.3 Solvent NA [M+Na]+ NA +VAR_566 205.126042 205.125822 205.1269382 60.54707528 60.10856325 60.63834513 17 17 0 14564176.1 12839483.28 10219219.57 13002732.45 12650494.02 13371493.04 12918604.21 12685750.81 6567799.07 6507395.668 6835911.997 3461989.523 3485083.666 3442841.408 1770715.745 1751759.681 1743943.929 0 0 0 0 0 0 205.126042 1.3 205.1257764 Methanol.4.Water.3 Solvent NA [M+Na]+ NA VAR_568 206.100244 206.1000352 206.1008917 254.6362915 254.0811791 255.0381374 17 17 0 2023145.002 1791593.238 1360677.013 1738589.981 1786492.352 1829492.21 1744051.669 1683132.293 794783.2365 800332.9404 777388.9043 385575.6832 368063.306 375328.5817 188375.8032 184953.2463 164232.6896 0 0 0 0 0 1268.077322 206.100244 0 0 NA NA NA NA NA VAR_569 206.1279561 206.1267442 206.1282218 60.55164829 60.10856325 60.63834513 16 16 0 1603281.86 1376848.258 1188068.456 1487048.469 1021585.461 1472458.141 1412185.407 1335837.655 510881.0509 500296.2768 753114.2036 374975.0393 386488.2354 232449.2853 185009.0943 103361.645 178754.1325 3858.44571 0 0 0 1708.510759 0 206.1279561 0 0 NA NA NA NA NA VAR_570 206.1383264 206.1381407 206.1384007 148.81759 148.5241883 149.776373 9 9 0 43834.01568 50633.92352 99794.9353 72327.14047 74752.89503 74336.63538 72015.07224 76284.1405 31488.66448 30951.01176 30652.6236 17030.42071 18018.44115 13080.55842 2763.976685 4040.438961 2900.453857 5372.845688 2617.739887 0 2181.361805 1310.900779 0 206.1383264 0 0 NA NA NA NA NA @@ -389,7 +389,7 @@ VAR_624 216.9502051 216.950146 216.9502636 41.76713888 41.65007023 42.2971557 13 12 1 4062557.297 3851325.5 4499644.262 4285580.308 4148784.278 4321893.87 4282571.741 4268042.865 2781028.162 3062604.562 2824968.026 1843432.825 1859302.409 1888476.171 1032235.446 1044629.989 1046172.58 70854.38388 60441.48363 74441.15657 56444.87402 56156.57449 55015.00597 216.9502051 0 0 NA NA NA NA NA VAR_625 217.0807139 217.080649 217.0807936 420.8505135 420.2724537 421.5189813 23 17 6 714338.758 756039.4811 637129.9824 707234.0386 703422.124 697300.9733 696520.215 709907.2649 566134.7729 565076.3733 575297.644 452523.9377 478184.4411 483337.5326 420027.2888 429938.0821 415537.5093 410938.3655 407773.2482 465684.1536 446686.2494 446775.4266 391165.9596 217.0807139 0 0 NA NA NA NA NA VAR_626 217.0968316 217.0966581 217.0972821 308.0995377 307.6575302 308.3354672 17 17 0 1130627.527 1300756.607 1489133.883 1350659.134 1347894.228 1380515.451 1318846.016 1408991.135 617640.8245 608448.4937 608544.9231 318677.0415 314141.1605 292035.3651 151153.1173 144231.625 146793.7384 11401.50957 10573.31745 11649.4454 2555.627802 2543.678707 0 217.0968316 0 0 NA NA NA NA NA -VAR_627 217.104886 217.1041598 217.1052521 140.0196489 137.4854087 142.4670418 18 16 2 178652.6658 146401.6302 234354.0719 217324.1796 156969.9993 219179.6227 184792.6074 194940.4222 92314.49191 91775.79899 108533.065 74031.53015 72805.81778 45562.65743 23342.66326 64777.96802 43820.21772 35132.25484 13967.5066 17619.64355 6312.759716 5811.184433 4788.02939 217.104886 1.10545646586692 217.1046464 PEG.4 Polyether NA [M+Na]+ NA +VAR_627 217.104886 217.1041598 217.1052521 140.0196489 137.4854087 142.4670418 18 16 2 178652.6658 146401.6302 234354.0719 217324.1796 156969.9993 219179.6227 184792.6074 194940.4222 92314.49191 91775.79899 108533.065 74031.53015 72805.81778 45562.65743 23342.66326 64777.96802 43820.21772 35132.25484 13967.5066 17619.64355 6312.759716 5811.184433 4788.02939 217.104886 1.1 217.1046464 PEG.4 Polyether NA [M+Na]+ NA VAR_629 217.1290817 217.12878 217.1291787 54.16367351 53.70981502 54.69771729 17 17 0 1211966.765 1072375.343 923103.5257 1025161.378 1110686.394 1105391.21 1024949.851 1093659.289 741028.3622 747386.7798 781538.1186 387101.4682 404495.8254 417755.0133 202571.1274 214779.3846 211332.0902 0 0 0 0 0 0 217.1290817 0 0 NA NA NA NA NA VAR_630 217.1542559 217.1542081 217.1546796 54.1386722 53.75540302 54.68583372 15 15 0 397676.7654 326259.5575 318593.1271 310119.8326 313549.447 386704.8938 298495.6015 303237.4604 181132.2986 210425.1101 208695.5113 128570.0165 96069.3692 120347.9454 51747.92445 55752.91843 48520.28193 0 0 0 0 696.0044756 0 217.1542559 0 0 NA NA NA NA NA VAR_631 217.9521857 217.9520993 217.9522912 41.78321285 41.65007023 41.91291935 13 13 0 561168.1795 557605.1456 664652.9959 653434.5434 482755.0324 651053.1505 575806.3675 678875.7538 315418.8394 370617.4918 416402.6732 275490.0922 268705.7956 227532.8872 143130.5547 139816.7888 138164.3129 3682.768356 1996.918431 5263.415797 0 6866.203149 0 217.9521857 0 0 NA NA NA NA NA @@ -415,7 +415,7 @@ VAR_665 224.8756908 224.8756368 224.8757845 53.55520296 53.06221853 54.54602554 11 11 0 471368.2141 290543.7378 535573.9827 420228.5656 425097.9597 478203.5026 454247.1683 370810.2751 188159.0867 172822.5341 174819.4474 47724.97406 34275.07546 37518.32662 6772.221955 4327.063393 1422.01243 0 0 0 0 0 0 224.8756908 0 0 NA NA NA NA NA VAR_667 225.0145701 225.0144965 225.0146632 322.0717087 321.6989103 322.2972569 16 16 0 492844.1852 973643.8637 625119.1486 743346.4689 742611.0298 708453.6728 684212.6269 708092.6554 330762.402 326118.5885 365401.1867 156942.4162 176692.6724 173225.622 70066.23792 79427.98665 74458.73258 0 0 0 16275.71908 22367.64659 23406.26748 225.0145701 0 0 NA NA NA NA NA VAR_668 225.0729456 225.0728633 225.0730327 133.3275932 131.9000808 134.6673909 17 17 0 357072.5467 483056.4886 243310.9794 370150.776 382733.4828 334407.0694 319106.366 375167.3372 148709.4447 160839.9458 165354.1443 84945.40576 70096.04563 74976.42872 36226.5007 32453.44693 38290.15873 0 0 0 0 0 0 225.0729456 0 0 NA NA NA NA NA -VAR_670 225.195742 225.1956583 225.1958281 530.0549757 512.8236212 542.412477 25 17 6 2749999.257 2754858.929 3709880.301 3083539.277 3601835.991 2671030.504 3058335.578 3261025.241 2551069.397 2087065.202 2588697.352 2420540.593 2366445.048 1912846.627 1792854.841 2401688.101 1992405.818 991528.9606 2168616.372 1543952.274 1865681.274 2312248.834 1988897.418 225.195742 1.76291077475168 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA +VAR_670 225.195742 225.1956583 225.1958281 530.0549757 512.8236212 542.412477 25 17 6 2749999.257 2754858.929 3709880.301 3083539.277 3601835.991 2671030.504 3058335.578 3261025.241 2551069.397 2087065.202 2588697.352 2420540.593 2366445.048 1912846.627 1792854.841 2401688.101 1992405.818 991528.9606 2168616.372 1543952.274 1865681.274 2312248.834 1988897.418 225.195742 1.8 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA VAR_671 226.0236811 226.0236151 226.0237997 126.5238297 125.7968426 127.5040325 13 12 0 78531.14756 133722.5845 70964.11166 103800.9396 108571.2141 105224.4533 109688.7658 88985.33764 79135.39548 81040.00198 79009.70118 43369.07328 49437.74816 57514.64499 28149.59312 30565.29069 29174.74508 0 0 0 0 0 0 226.0236811 0 0 NA NA NA NA NA VAR_672 226.0446608 226.044496 226.044764 69.88611832 69.69301892 70.32982532 17 17 0 1836821.056 1753182.802 1141619.676 1637248.023 1425638.625 1733041.134 1584441.051 1525379.011 794483.0474 825124.8932 867715.2959 497273.6549 486688.6639 494104.9496 270913.0052 269347.1485 285225.3761 1541.676712 0 0 0 0 1394.536843 226.0446608 0 0 NA NA NA NA NA VAR_673 226.1042764 226.1041968 226.1046269 255.3313927 254.9591167 255.6901041 12 12 0 137912.3228 309976.8379 281922.1587 271476.1907 245802.8182 243011.0452 216888.8056 253073.2624 108201.6664 109152.0876 123301.924 59095.19151 66472.1165 57229.6268 22403.47058 29406.9201 33750.73591 0 0 0 2724.076592 2280.882191 3218.981548 226.1042764 0 0 NA NA NA NA NA @@ -462,7 +462,7 @@ VAR_736 232.9277275 232.9252902 232.9277698 41.78233314 41.65007023 42.2971557 18 15 3 4273323.852 4782179.065 9490229.198 6524800.197 6097952.112 6432820.749 6379127.075 6480304.575 4291518.543 4720431.751 4470076.402 3243291.989 3049412.569 2939518.036 1744351.541 1888255.892 1742777.867 112487.5301 136603.2017 125354.0027 83914.53617 97507.06682 72906.61585 232.9277275 0 0 NA NA NA NA NA VAR_737 232.9850703 232.9849326 232.9851409 342.5128777 342.2122242 342.7328514 17 17 0 4130184.852 3865317.593 3471490.4 3753641.159 3808617.219 3679798.268 3798507.847 3830953.472 2613989.757 2661200.047 2742301.733 1706968.21 1688566.865 1738422.414 944492.6012 952468.2855 959539.3687 0 0 0 0 0 0 232.9850703 0 0 NA NA NA NA NA VAR_738 233.0302896 233.029512 233.0305584 136.4812604 136.0157967 138.0069556 10 10 0 106842.6003 74092.05718 67505.34952 75949.12933 87195.68507 74143.44589 80119.2306 74433.24436 32788.61634 32938.88084 31768.26804 18000.91214 11250.20678 18543.4346 4195.943299 2237.008407 3114.140547 0 0 0 0 0 0 233.0302896 0 0 NA NA NA NA NA -VAR_743 233.077925 233.0776068 233.0780876 416.2098409 414.9342377 416.6338174 23 17 6 184378.6569 234809.6048 199014.1103 218045.491 237106.3478 234445.7647 189327.3685 234563.1114 151530.3874 134458.0466 124160.3101 84940.81787 97080.51635 88828.07104 88686.25356 78409.31602 76799.69129 60309.21758 40399.97257 50712.45614 46434.76954 43939.94398 46731.08911 233.077925 2.82738058526993 233.0785844 PEG.4 Polyether NA [M+K]+ NA +VAR_743 233.077925 233.0776068 233.0780876 416.2098409 414.9342377 416.6338174 23 17 6 184378.6569 234809.6048 199014.1103 218045.491 237106.3478 234445.7647 189327.3685 234563.1114 151530.3874 134458.0466 124160.3101 84940.81787 97080.51635 88828.07104 88686.25356 78409.31602 76799.69129 60309.21758 40399.97257 50712.45614 46434.76954 43939.94398 46731.08911 233.077925 2.8 233.0785844 PEG.4 Polyether NA [M+K]+ NA VAR_744 233.0916419 233.0915848 233.0917153 463.682957 463.2565997 463.8872755 14 14 0 367082.7258 319479.8749 273144.06 343799.2823 311781.8191 349219.9742 324152.3776 327077.2767 142820.4435 168020.4661 136214.8788 66722.73296 70809.77738 79820.56076 32122.21811 43087.09956 34217.52631 0 0 0 0 0 1500.688732 233.0916419 0 0 NA NA NA NA NA VAR_747 233.1572231 233.1556233 233.1574398 189.2725624 187.2429862 190.4655753 16 16 0 278146.2024 246866.3517 202857.1953 242020.2276 255781.729 256258.1691 219591.0549 244513.5064 106068.4302 108013.6671 108807.8735 79966.25163 49795.91415 47604.22898 25523.58678 38717.81803 43806.39071 32923.42972 0 0 0 0 0 233.1572231 0 0 NA NA NA NA NA VAR_748 233.988279 233.9870235 233.9885755 342.4873602 341.9597053 342.7328514 17 17 0 287242.5088 266755.689 238609.8214 253989.0385 251711.2004 268048.3968 261807.1197 268593.3001 174521.4052 181250.6694 173727.5068 104664.7672 114508.9314 114728.1263 51842.34323 65462.1877 60603.43105 0 0 0 0 0 0 233.988279 0 0 NA NA NA NA NA @@ -478,7 +478,7 @@ VAR_767 238.0988769 238.0987991 238.0989693 365.62518 365.2743309 365.974406 17 17 0 1987939.228 1587603.783 1285109.176 1579453.217 1697636.752 1652091.222 1645276.252 1563383.352 811779.7199 776853.9234 828457.8596 392193.619 389588.5265 410697.6954 195500.687 204959.039 195748.2122 1554.914674 0 0 0 0 0 238.0988769 0 0 NA NA NA NA NA VAR_768 238.1773226 238.1772457 238.1774169 457.6581468 457.2445818 458.0900075 11 10 1 176746.2364 215071.3646 338907.7485 231422.3707 256416.2534 254698.833 238929.5111 257324.3931 116115.9153 137543.5377 150635.5292 82487.67358 86335.75604 98890.58937 68535.35415 69598.315 65709.66594 65771.51373 55939.37135 69147.15157 42703.18318 46078.13079 45778.31812 238.1773226 0 0 NA NA NA NA NA VAR_770 239.0886308 239.0884589 239.089881 365.0886233 362.7135813 372.1120291 24 16 6 769748.6747 480322.6285 352129.9233 406974.7798 251766.4069 440868.8862 403877.6264 486320.8999 169225.7407 233809.864 307494.3735 225819.9391 208572.5834 180367.2778 136077.5767 180690.2937 182827.1646 92716.78578 142624.2703 186778.6809 164193.1375 180109.9097 132794.4096 239.0886308 0 0 NA NA NA NA NA -VAR_771 239.1484627 239.1483519 239.1485715 244.4759744 243.5110227 244.9431445 23 17 6 1136659.494 1253231.598 1234672.644 1309681.09 1353180.957 1397272.464 1397505.36 1479349.666 894488.8972 835638.8866 767928.074 494569.4363 510311.0242 500087.0086 371343.6585 501233.1055 378546.6818 268767.9694 259029.0481 195642.512 200946.8947 214433.9039 170122.1698 239.1484627 1.89714788411224 239.1489164 PEG.5 Polyether NA [M+H]+ NA +VAR_771 239.1484627 239.1483519 239.1485715 244.4759744 243.5110227 244.9431445 23 17 6 1136659.494 1253231.598 1234672.644 1309681.09 1353180.957 1397272.464 1397505.36 1479349.666 894488.8972 835638.8866 767928.074 494569.4363 510311.0242 500087.0086 371343.6585 501233.1055 378546.6818 268767.9694 259029.0481 195642.512 200946.8947 214433.9039 170122.1698 239.1484627 1.9 239.1489164 PEG.5 Polyether NA [M+H]+ NA VAR_774 240.0958566 240.0950869 240.0960415 365.62518 365.4798776 365.9859658 13 13 0 618152.7826 509438.013 376708.7828 490202.6277 483206.7134 499974.4171 545882.5512 509116.2519 233989.3941 231647.778 219836.5533 122926.8723 122713.9399 119065.3676 52352.85648 49518.59122 49619.7904 3453.935086 0 0 0 0 0 240.0958566 0 0 NA NA NA NA NA VAR_775 240.1014567 240.1013561 240.1015601 120.6162237 119.1386853 121.9764443 17 17 0 827354.7291 696719.3785 553334.594 680962.7509 685754.4103 699587.7868 721377.3312 680141.3119 329510.4342 316925.6921 323193.723 167452.7539 147936.8916 145258.2226 78833.21179 81676.28437 87681.81628 2748.038862 0 0 0 0 2175.11478 240.1014567 0 0 NA NA NA NA NA VAR_776 240.1490898 240.149031 240.1492142 394.9442567 394.6364786 395.3091748 10 10 0 110646.4232 54469.76434 118296.4495 100284.1539 101203.5901 110438.8778 98028.07163 85385.88743 60473.66688 61090.67136 65238.92539 55845.88576 60631.04379 52243.31698 43096.96322 33129.89669 36745.83551 21165.48158 15986.75809 18694.23058 41185.20543 35824.89805 30542.17142 240.1490898 0 0 NA NA NA NA NA @@ -526,7 +526,7 @@ VAR_841 250.9996472 250.9995403 250.9997298 570.921418 570.5244609 571.6632852 18 15 3 150758.2918 144820.0483 159717.7093 149254.166 158373.5812 146163.1883 169827.3631 142902.8211 136018.7937 135947.8067 118809.875 106529.6813 116113.2561 115066.619 88388.48055 80564.26969 81612.58699 51578.88528 80265.40299 65260.73692 81032.12637 79368.50485 72318.10712 250.9996472 0 0 NA NA NA NA NA VAR_843 251.1385179 251.1383351 251.138563 148.709045 148.1714236 149.7204201 9 9 0 185446.2456 31364.96677 0 49346.40892 61102.28182 90200.89164 78859.91366 79330.24161 38403.74492 41304.75508 34019.79238 18255.04466 19848.70442 17937.91118 2494.671818 6310.375186 6269.755427 0 1179.578833 0 2656.726859 0 1109.984064 251.1385179 0 0 NA NA NA NA NA VAR_848 251.1806749 251.1805631 251.18101 524.8399727 524.3714856 525.1776975 23 17 6 1012472.946 1047399.981 1871431.639 1412779.313 1409637.622 1313032.146 1327731.155 1243686.302 913005.5829 877552.5188 939185.4461 637058.9908 696461.8159 615217.0159 582940.6783 595800.3316 556984.0029 478719.3585 468123.7414 501007.1412 470031.3565 530646.1752 451878.1404 251.1806749 0 0 NA NA NA NA NA -VAR_849 251.1848128 251.1847057 251.1849009 360.7776944 359.9614753 361.60796 20 15 5 86939.32666 84293.0542 90014.16515 83695.09259 108818.0826 94829.39073 96856.04776 93184.90292 61543.30763 62561.02582 76467.09971 55174.88253 57913.61476 56744.7159 59210.82109 34333.69215 55113.26826 27354.43314 45892.79925 35158.82504 60461.6329 46544.71839 49295.26486 251.1848128 1.94518129720301 251.1853014 PPG.4 Polyether NA [M+H]+ NA +VAR_849 251.1848128 251.1847057 251.1849009 360.7776944 359.9614753 361.60796 20 15 5 86939.32666 84293.0542 90014.16515 83695.09259 108818.0826 94829.39073 96856.04776 93184.90292 61543.30763 62561.02582 76467.09971 55174.88253 57913.61476 56744.7159 59210.82109 34333.69215 55113.26826 27354.43314 45892.79925 35158.82504 60461.6329 46544.71839 49295.26486 251.1848128 1.9 251.1853014 PPG.4 Polyether NA [M+H]+ NA VAR_852 252.1566197 252.1564634 252.157008 449.9573913 449.5148627 450.1674477 22 16 6 331749.1534 310852.8252 305353.6135 393405.3673 374816.772 419336.0343 411490.9381 426900.0865 217790.832 235358.8304 224510.6602 149389.5294 132433.4771 135685.9308 100622.4019 105477.9909 102771.0232 95493.7763 94681.22333 102107.0544 74833.03443 69128.33846 68227.03529 252.1566197 0 0 NA NA NA NA NA VAR_856 252.9875719 252.9873985 252.9878604 56.2293714 55.69683124 56.55811813 15 15 0 222031.6554 145402.0649 193160.4035 238748.774 251744.9331 202175.107 205787.6168 192459.2975 141517.8187 132289.7655 155619.5649 90686.53503 84712.09093 75070.28519 59563.47822 57886.58101 59473.44945 0 0 0 2537.180778 0 0 252.9875719 0 0 NA NA NA NA NA VAR_857 252.9900678 252.9900062 252.9901202 353.4978915 353.2688837 353.7079252 11 11 0 169607.7314 148035.6863 152922.8202 158830.5309 149318.2146 167126.8174 159675.8236 151035.4195 84265.36285 98558.79014 92225.90554 43668.94019 53651.31314 41893.49441 32052.10841 33484.02496 29477.68608 12916.48937 9264.100831 13870.84399 12358.97566 7554.339137 12548.20082 252.9900678 0 0 NA NA NA NA NA @@ -562,7 +562,7 @@ VAR_902 260.814319 260.8142287 260.814416 47.62914857 47.14467116 47.70300973 13 13 0 1684683.955 1560722.752 1414771.809 1444050.269 1419026.252 1417657.648 1383532.596 1342160.939 942915.0857 971557.0338 874306.8924 475683.6439 532766.3055 574025.0263 284776.8619 288583.5226 318966.563 0 0 0 0 0 0 260.814319 0 0 NA NA NA NA NA VAR_903 261.0541451 261.0540318 261.0542394 254.7519926 254.4198714 256.0502179 12 12 0 131581.9212 120751.2832 114614.8533 125084.0629 119454.1289 101285.5442 114130.9894 138207.7314 75417.2505 80809.56455 78525.61487 68947.86497 43136.80689 52975.9981 23332.02518 28265.78713 25455.57948 0 0 0 1277.02367 0 0 261.0541451 0 0 NA NA NA NA NA VAR_905 261.1092011 261.1090937 261.1093384 494.8105115 485.7303201 495.0979828 20 15 4 227668.0639 317200.1315 240801.63 237626.5773 280915.9624 259909.7643 271060.4391 282176.668 146952.7464 158773.2596 145501.1383 101550.7137 115184.9763 112693.0169 71435.62984 58489.644 77270.5594 58832.26998 46235.74136 46407.80302 34696.15971 54553.40386 40086.70242 261.1092011 0 0 NA NA NA NA NA -VAR_906 261.1303289 261.1302069 261.1305176 244.4750522 244.0422825 244.9431445 11 11 0 71703.51101 75340.93158 93575.39713 95393.04419 92289.6907 106009.1807 87224.66332 98168.20121 49070.48587 50942.35138 48377.41138 33145.96967 25681.05694 26233.7491 15063.3216 22817.09611 13492.40529 7332.649881 1395.654087 3774.447609 7385.433489 5013.302523 12098.55327 261.1303289 2.03921161606594 261.1308614 PEG.5 Polyether NA [M+Na]+ NA +VAR_906 261.1303289 261.1302069 261.1305176 244.4750522 244.0422825 244.9431445 11 11 0 71703.51101 75340.93158 93575.39713 95393.04419 92289.6907 106009.1807 87224.66332 98168.20121 49070.48587 50942.35138 48377.41138 33145.96967 25681.05694 26233.7491 15063.3216 22817.09611 13492.40529 7332.649881 1395.654087 3774.447609 7385.433489 5013.302523 12098.55327 261.1303289 2.0 261.1308614 PEG.5 Polyether NA [M+Na]+ NA VAR_907 261.1439907 261.1438942 261.1444039 269.4877339 255.0381374 269.8781747 18 17 0 1109181.642 1042691.47 798146.1363 1018124.138 958291.712 1009016.29 998917.1185 976556.0662 480110.9578 495388.2227 491115.662 225906.8357 251363.7298 242087.9803 108180.0464 108220.4404 107761.5964 0 0 0 0 0 0 261.1439907 0 0 NA NA NA NA NA VAR_908 261.1884204 261.1883494 261.1888111 371.1429369 370.9850458 371.5729539 9 9 0 252391.7731 205669.9925 181521.8412 195677.1232 188797.2264 201416.7172 197660.5754 218757.4479 104111.5024 95487.18314 100913.5395 60653.38944 53295.42121 49970.83687 20479.42387 27189.02933 28882.89588 1491.242709 0 0 0 0 3019.133545 261.1884204 0 0 NA NA NA NA NA VAR_909 262.0374511 262.0373922 262.0374873 179.6222444 178.6451453 181.5227628 11 11 0 81924.38091 75519.02059 54983.13118 78027.0531 72964.85054 73230.42257 76559.79597 73292.97829 27406.83412 31219.07058 29678.40089 10787.74245 7806.988649 11733.95925 2719.750542 3839.334403 4103.246324 0 0 0 0 0 0 262.0374511 0 0 NA NA NA NA NA @@ -617,7 +617,7 @@ VAR_992 272.1850311 272.1849831 272.1851492 377.0470834 376.7388859 377.3713201 9 9 0 243539.9715 200221.4567 115431.332 150723.1538 173381.3184 199276.2817 192749.7251 220428.3932 99954.17342 102485.1472 81873.35723 45184.84722 40063.17984 57071.31841 26598.99837 20745.08005 27486.90747 0 1335.158006 6496.398411 2933.991651 0 2854.111615 272.1850311 0 0 NA NA NA NA NA VAR_993 272.2578673 272.2577504 272.2579842 577.6333069 577.2917457 577.9387377 23 17 6 1586137.383 1523549.613 1642593.987 1514706.988 1407656.434 1479146.532 1535842.698 1482995.412 1106798.494 1109480.323 1099440.922 988447.9068 948457.4361 951979.1977 898836.1719 905081.6164 863283.0063 843190.8476 860857.6924 810103.8775 800099.3464 804718.7733 838265.2592 272.2578673 0 0 NA NA NA NA NA VAR_997 272.9546123 272.954389 272.9547387 55.69683124 55.22813597 55.90603338 17 17 0 1421798.644 1342785.183 1004448.034 1210552.057 1296407.701 1378369.969 1315513.643 1295884.43 532321.4431 515889.6868 501428.4999 226386.4507 227264.906 226058.2177 117267.3919 111188.576 103588.4405 0 0 0 3021.157574 1027.188462 3646.989649 272.9546123 0 0 NA NA NA NA NA -VAR_998 273.1666932 273.1665374 273.1671353 361.3617184 360.2285956 361.9606111 13 12 1 62477.35717 67492.29097 77846.01074 65289.67096 91864.75023 67560.76184 66116.12078 70612.12834 36303.4834 45299.70105 48106.92838 34380.95222 32068.89177 36757.17279 34887.39828 23015.35034 41970.19893 24524.52826 18578.14117 18210.53786 25528.50298 33317.366 25734.40335 273.1666932 2.02513708212213 273.1672464 PPG.4 Polyether NA [M+Na]+ NA +VAR_998 273.1666932 273.1665374 273.1671353 361.3617184 360.2285956 361.9606111 13 12 1 62477.35717 67492.29097 77846.01074 65289.67096 91864.75023 67560.76184 66116.12078 70612.12834 36303.4834 45299.70105 48106.92838 34380.95222 32068.89177 36757.17279 34887.39828 23015.35034 41970.19893 24524.52826 18578.14117 18210.53786 25528.50298 33317.366 25734.40335 273.1666932 2.0 273.1672464 PPG.4 Polyether NA [M+Na]+ NA VAR_999 273.2612473 273.2611135 273.2615864 577.5674695 577.0656949 577.9223088 24 17 6 242208.4282 206986.9786 244401.9388 205442.8973 222088.0578 245290.0213 218902.2141 203965.9638 169670.9991 161441.1658 161487.659 129317.9474 144212.0527 164735.6402 130263.9225 120634.0135 126865.0973 109718.8464 122608.4117 126120.1947 99257.00554 105212.7775 115766.3963 273.2612473 0 0 NA NA NA NA NA VAR_1000 273.9541142 273.9540311 273.9542463 295.0745384 294.8419916 295.3165839 13 13 0 137576.9162 171979.8095 125989.2663 146339.2808 146705.7743 144824.736 149270.3833 146301.9873 93960.94941 77637.27176 84296.26885 45313.62241 44521.91413 40964.98338 19692.24836 19807.43041 15202.98605 0 0 0 0 0 0 273.9541142 0 0 NA NA NA NA NA VAR_1001 273.9613719 273.9611989 273.9614763 48.63395131 48.15826497 49.30080517 11 11 0 602067.0321 397655.5657 465777.5509 448618.4429 364544.0649 378393.7937 464467.7587 469931.0959 276071.3819 293727.8969 286378.6627 198882.7314 135839.9735 192459.0967 113015.6115 126114.1706 144120.1566 0 0 0 0 0 0 273.9613719 0 0 NA NA NA NA NA @@ -635,7 +635,7 @@ VAR_1024 277.2156094 277.2153803 277.2156767 629.9284526 629.8097018 630.478853 10 10 0 351682.146 292089.4697 243208.0569 247631.246 222543.3262 238977.1606 230700.5942 246399.452 137430.4641 132511.4416 117134.0234 82983.97131 90811.08384 106966.6451 72588.42887 76474.53627 51516.87614 35286.73447 69053.56943 35998.78001 31644.15198 19134.32937 29329.36456 277.2156094 0 0 NA NA NA NA NA VAR_1025 277.9636438 277.9634949 277.9638673 126.5824399 124.6991713 128.0482876 9 9 0 80863.13115 79756.88924 80045.89267 70476.53832 84478.24782 78678.90834 84190.44348 62262.40464 56865.00353 76165.94421 85428.42397 49213.6034 69235.42279 59515.92224 33690.22495 38998.1545 38047.83856 0 0 0 0 0 0 277.9636438 0 0 NA NA NA NA NA VAR_1027 278.2084802 278.2083672 278.2086 600.4154753 599.4857458 600.9628437 23 17 6 219107.1658 236866.7083 513459.5821 302355.4497 284348.6915 265325.4403 280003.4759 290627.2767 171319.2132 183248.6011 190455.4178 133965.3511 111775.9035 118058.1496 93214.8883 99330.97769 107508.1737 79047.02199 105352.3535 107335.565 111577.6743 93158.09242 100263.8358 278.2084802 0 0 NA NA NA NA NA -VAR_1030 279.0945401 279.0941782 279.0945783 80.13956526 79.57490028 80.34440359 11 11 0 138576.8179 188428.5314 103620.2173 148169.7447 139802.3518 149052.3287 146589.9691 157859.0345 80581.7784 91589.93304 74466.04569 35281.98551 31447.01895 34240.75854 26629.03874 15840.92172 15519.46668 18940.34411 10439.36968 14844.6933 16853.04534 16233.52675 19232.92536 279.0945401 4.33795659193549 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA +VAR_1030 279.0945401 279.0941782 279.0945783 80.13956526 79.57490028 80.34440359 11 11 0 138576.8179 188428.5314 103620.2173 148169.7447 139802.3518 149052.3287 146589.9691 157859.0345 80581.7784 91589.93304 74466.04569 35281.98551 31447.01895 34240.75854 26629.03874 15840.92172 15519.46668 18940.34411 10439.36968 14844.6933 16853.04534 16233.52675 19232.92536 279.0945401 4.3 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA VAR_1031 279.1003164 279.1002491 279.1004062 122.9259747 121.3730975 124.7587464 13 13 0 137884.681 204292.512 72369.49921 140386.9742 158455.345 134304.646 150909.816 143247.9774 81966.10564 77134.90654 64162.59563 30827.31381 36063.4934 33424.55732 13793.40597 15260.04488 12380.48442 1532.15071 0 0 0 0 0 279.1003164 0 0 NA NA NA NA NA VAR_1032 279.1209166 279.1203232 279.1214198 440.1080217 439.9995915 440.2508169 11 11 0 115644.0595 415818.352 106437.3478 217942.586 234125.2697 236833.844 216724.1722 211585.8332 65203.53563 112706.308 121134.8401 39954.20335 34358.60558 47566.92865 19678.31694 26102.0554 24937.18222 12650.37004 7916.788619 8371.162176 8152.57385 7719.555796 9029.294658 279.1209166 0 0 NA NA NA NA NA VAR_1034 279.156299 279.1560572 279.1565532 396.686413 395.3952155 398.9756047 22 17 5 1188570.175 1157394.412 1523837.668 1544062.782 1366660.529 1532586.823 1123391.194 1601833.844 864455.1991 1175562.067 938272.7064 789296.53 839846.2655 1017741.73 1056240.843 1012418.056 747043.4969 946813.0477 929372.3606 820437.6209 951101.3593 948103.8202 939933.3969 279.156299 0 0 NA NA NA NA NA @@ -653,13 +653,13 @@ VAR_1052 282.0546836 282.0545964 282.0547817 126.528239 124.6991713 128.0482876 14 14 0 140677.803 173427.429 125215.168 138858.0897 153133.4402 133985.0665 151550.7075 125518.1812 92951.23357 78206.01805 97016.36681 56442.70633 54083.83334 52770.17233 23966.11913 28326.87225 35815.81243 1224.739747 0 0 1449.448429 0 1093.640079 282.0546836 0 0 NA NA NA NA NA VAR_1053 282.1190618 282.1189933 282.1191868 101.5945131 100.3467386 101.7428768 9 9 0 87275.14831 86273.57334 60430.63676 93219.00325 74531.48273 79359.83983 75551.24443 72667.75882 36322.85995 35557.67265 33021.4014 9837.106866 12797.28727 13743.61856 1595.537942 5958.395068 3130.878938 1032.859403 0 0 0 0 1228.906342 282.1190618 0 0 NA NA NA NA NA VAR_1054 282.119084 282.1190043 282.1191991 55.15303439 54.68732038 55.23675055 17 17 0 1623605.889 1629830.083 1525651.447 1701216.179 1680528.439 1650567.525 1597446.036 1594108.358 1048201.139 981292.3305 1035908.666 552936.5565 609416.7448 597962.0747 295964.7718 315585.1808 282560.6875 0 1318.258712 0 0 0 0 282.119084 0 0 NA NA NA NA NA -VAR_1058 282.2785424 282.2784784 282.2787109 639.0602421 638.6064494 639.2514374 15 14 1 304760.8518 248079.0327 211446.7023 243155.6831 267569.3693 253356.1712 289264.2393 258104.8933 133821.8704 148818.5482 118323.0498 90692.54581 77496.5683 83072.19573 84997.16363 75860.27542 74504.75226 56187.0507 74604.09042 61252.29117 56756.9511 38073.08487 72816.15764 282.2785424 2.11847487561633 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA -VAR_1059 282.2785649 282.278455 282.2786903 803.0404149 802.5464197 803.3979254 17 13 4 313728.0389 228235.7535 253516.1517 285615.8881 218274.6418 227966.121 234868.3404 211733.9017 182725.3658 203753.1001 165302.7793 180496.7709 161858.58 136722.3427 125012.7416 153240.2327 129642.987 122516.0636 155872.1665 131041.8109 121128.533 113592.0834 116833.4461 282.2785649 2.03876621026424 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +VAR_1058 282.2785424 282.2784784 282.2787109 639.0602421 638.6064494 639.2514374 15 14 1 304760.8518 248079.0327 211446.7023 243155.6831 267569.3693 253356.1712 289264.2393 258104.8933 133821.8704 148818.5482 118323.0498 90692.54581 77496.5683 83072.19573 84997.16363 75860.27542 74504.75226 56187.0507 74604.09042 61252.29117 56756.9511 38073.08487 72816.15764 282.2785424 2.1 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +VAR_1059 282.2785649 282.278455 282.2786903 803.0404149 802.5464197 803.3979254 17 13 4 313728.0389 228235.7535 253516.1517 285615.8881 218274.6418 227966.121 234868.3404 211733.9017 182725.3658 203753.1001 165302.7793 180496.7709 161858.58 136722.3427 125012.7416 153240.2327 129642.987 122516.0636 155872.1665 131041.8109 121128.533 113592.0834 116833.4461 282.2785649 2.0 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA VAR_1060 282.8341862 282.8341035 282.8342211 52.54144982 52.39365149 53.54439264 9 9 0 386602.3135 274620.8476 497837.7181 370234.9329 463280.5573 436330.3687 337824.3043 380168.6237 154909.3074 148432.9295 136933.2736 32713.84869 29531.13456 33595.3325 11845.0116 1750.194096 7686.654979 0 0 0 0 0 0 282.8341862 0 0 NA NA NA NA NA VAR_1061 282.9044385 282.9025933 282.9045069 42.86019689 42.72976624 43.00153814 15 15 0 1748309.212 1945541.094 3262685.489 2504900.053 2351275.367 2514042.209 2513037.797 2554640.562 1770666.296 1742797.578 1745737.199 1133258.604 1161869.163 1164260.496 686352.4853 662661.4661 707927.9549 45449.89476 33437.70795 42277.14111 28998.46705 27234.35043 12082.09534 282.9044385 0 0 NA NA NA NA NA VAR_1062 283.1071135 283.1070302 283.1072032 384.7890304 373.1783297 385.1005629 12 11 0 284334.3816 203449.8106 111112.5865 211801.7991 243727.9855 212713.7481 200450.2878 188231.6068 88975.56784 110520.817 88780.58545 51123.52508 41412.78595 33203.62153 12041.04729 20985.17934 23046.61926 0 1771.632783 0 0 0 0 283.1071135 0 0 NA NA NA NA NA VAR_1063 283.1224094 283.1222738 283.1225642 55.16636346 54.63553177 55.23675055 10 10 0 151183.6435 152494.9769 135093.588 173366.3463 152982.6709 169984.2506 186704.911 164864.5208 104092.5642 97001.76879 111948.0122 56100.7101 67458.50811 53688.51007 35373.18742 26727.78509 29395.22195 0 0 0 0 0 0 283.1224094 0 0 NA NA NA NA NA -VAR_1064 283.1745213 283.1724871 283.1746192 279.6177318 278.8763644 281.8629452 23 17 6 1454933.279 1633621.092 1348262.252 1774079.105 1842705.38 1631953.851 1752334.12 1631482.309 1092913.884 1064846.211 1009837.157 871408.2919 798936.6564 854735.9474 665044.306 721233.6363 815706.1843 572525.8086 478672.2975 615775.2153 499039.6557 534730.6514 548027.4348 283.1745213 2.15450174400983 283.1751314 PEG.6 Polyether NA [M+H]+ NA +VAR_1064 283.1745213 283.1724871 283.1746192 279.6177318 278.8763644 281.8629452 23 17 6 1454933.279 1633621.092 1348262.252 1774079.105 1842705.38 1631953.851 1752334.12 1631482.309 1092913.884 1064846.211 1009837.157 871408.2919 798936.6564 854735.9474 665044.306 721233.6363 815706.1843 572525.8086 478672.2975 615775.2153 499039.6557 534730.6514 548027.4348 283.1745213 2.2 283.1751314 PEG.6 Polyether NA [M+H]+ NA VAR_1068 283.9668358 283.9666648 283.9670661 342.4206457 341.8849063 342.5281833 11 11 0 129301.0492 91751.18415 76355.73888 108805.1144 101793.4457 115509.4586 97767.06468 100327.7013 63226.38259 66497.93297 74239.81736 36085.34033 35669.2715 32804.871 16716.96642 24305.34024 17987.64658 0 0 0 0 0 0 283.9668358 0 0 NA NA NA NA NA VAR_1069 284.0192883 284.0192012 284.0193716 73.07804753 72.54425345 73.2085518 10 10 0 141929.6782 122162.0729 78751.83886 109757.3478 111140.1421 121939.9583 108112.4583 116271.0755 55512.6427 57432.93419 52171.01035 22598.12302 35501.74805 21665.12157 10557.69544 10217.8201 8867.414373 0 0 0 0 0 0 284.0192883 0 0 NA NA NA NA NA VAR_1071 284.0650984 284.0650289 284.0651212 277.6641186 277.213255 278.1258853 9 9 0 349565.7342 145867.3802 186946.7788 215700.101 194593.3378 192826.4308 206934.1169 196668.1844 104053.8319 108442.3206 87266.32479 44924.84216 45114.94113 40791.50083 18031.21439 25718.78653 14192.75039 0 0 0 0 0 0 284.0650984 0 0 NA NA NA NA NA @@ -689,7 +689,7 @@ VAR_1108 288.2061936 288.2057771 288.2063999 416.0288101 415.7668391 416.3862996 10 10 0 178653.0497 157467.0053 121604.236 149724.7452 150726.1049 152034.0734 154860.9055 171480.8642 28275.04141 51318.29757 62633.40555 18588.52733 19917.38346 34189.12534 10313.9602 8304.012021 7278.785275 1340.672854 0 0 0 3415.21956 3006.254275 288.2061936 0 0 NA NA NA NA NA VAR_1109 288.2163266 288.216222 288.2163707 428.0164883 427.4034064 428.1205608 9 9 0 120886.788 114071.8716 91537.58931 102888.2977 87770.67775 120000.7855 120244.2819 106502.4359 41135.78173 67787.2549 58350.27099 27489.60228 28091.11882 15325.01994 19963.17816 11831.49642 9652.644854 1513.159158 0 0 0 0 2992.264474 288.2163266 0 0 NA NA NA NA NA VAR_1110 288.2163686 288.216219 288.2164189 457.6244984 457.2238761 457.8531133 17 17 0 6872439.172 6115550.305 4904966.345 5944290.578 5789874.776 5824425.47 5855704.996 5832470.805 2827651.159 2882090.791 2953165.279 1462862.749 1468663.769 1457903.774 745011.8469 710585.1218 713585.2997 3235.742109 0 1545.958069 1772.662995 1674.54456 4935.640355 288.2163686 0 0 NA NA NA NA NA -VAR_1111 288.2526968 288.2524603 288.252991 608.1043117 607.5766173 608.4770965 16 13 3 277793.6817 225572.114 194617.3887 192244.7226 216258.7811 188765.2561 189342.7254 215593.0817 143882.6254 166716.0958 159107.4178 115557.8807 140765.1158 115617.5499 89753.33046 100422.7261 106435.6198 99593.77469 100188.6046 95664.90822 87220.89081 102245.1417 92644.95092 288.2526968 2.1633795864629 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA +VAR_1111 288.2526968 288.2524603 288.252991 608.1043117 607.5766173 608.4770965 16 13 3 277793.6817 225572.114 194617.3887 192244.7226 216258.7811 188765.2561 189342.7254 215593.0817 143882.6254 166716.0958 159107.4178 115557.8807 140765.1158 115617.5499 89753.33046 100422.7261 106435.6198 99593.77469 100188.6046 95664.90822 87220.89081 102245.1417 92644.95092 288.2526968 2.2 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA VAR_1114 288.6327524 288.6326683 288.6328694 663.7696102 663.4685277 664.2066283 11 11 0 1015110.281 823778.3703 510743.5837 591236.9013 717586.9555 819767.2991 682913.1396 792202.6693 250102.4815 322531.0569 211276.6609 108529.3936 121979.7386 72793.88148 28471.20923 25013.89328 20158.49569 0 0 3531.951724 0 0 0 288.6327524 0 0 NA NA NA NA NA VAR_1115 288.9213841 288.9212161 288.9214333 43.88018049 43.48745208 43.94481484 11 11 0 12002977.33 12690178.21 18253622.39 15074759.48 14610942.17 15050069.57 15179966.26 14789699.91 10383716.89 11175411.81 10519630.95 7168871.487 7181506.525 7068248.581 4560726.951 4504758.313 4464992.354 49748.38978 51835.446 61269.43607 5845.536369 7155.885105 10690.40497 288.9213841 0 0 NA NA NA NA NA VAR_1116 289.0400838 289.0399786 289.0401236 53.55520296 53.01164717 53.61937006 11 11 0 575293.7302 552223.9396 327462.6515 506943.648 475786.0692 479006.4675 517978.8833 519706.3673 253258.759 236364.6325 251343.1336 104076.4305 121242.2643 106556.5784 54250.41441 37790.48249 38619.29994 0 1205.9434 0 0 0 2097.726249 289.0400838 0 0 NA NA NA NA NA @@ -720,9 +720,9 @@ VAR_1163 295.1282155 295.1281534 295.12829 291.1642909 290.8554038 291.5686213 14 14 0 538099.3806 422110.7118 364144.8108 432039.4187 430343.1996 425121.4458 444170.5365 425077.9534 192411.1062 197525.1003 191638.5715 93563.83437 91600.96026 98653.88204 46348.79888 47574.33324 45651.51671 1281.09668 0 1256.989498 0 1280.23549 0 295.1282155 0 0 NA NA NA NA NA VAR_1164 295.1299891 295.1298761 295.1303293 399.5122643 397.4939115 403.0070433 11 8 3 86005.00962 138960.8093 134074.3369 123331.8354 130849.5777 117518.5547 120273.2168 87330.9539 83442.00793 61050.97423 95350.88413 61273.18569 83963.08606 78797.58828 74414.99259 38503.69832 83388.03282 56478.13981 81255.66702 69575.36255 41648.2769 59007.62633 65995.03703 295.1299891 0 0 NA NA NA NA NA VAR_1167 295.15742 295.1573308 295.157689 76.80753313 75.41280558 77.74738174 12 12 0 488942.9038 174078.6453 276877.0825 308897.8972 316690.9122 302566.3013 282948.5621 310582.7937 109271.3912 122941.0061 129382.5635 41231.92193 39726.59159 44590.89706 17542.40361 14476.34708 17470.9828 0 2422.148369 1047.958773 0 0 1010.290826 295.15742 0 0 NA NA NA NA NA -VAR_1168 295.2260994 295.2259935 295.2262819 554.0493131 553.5341294 554.3130026 14 14 0 442466.9291 390302.4397 274681.0578 342215.9474 340492.1909 318969.1896 308610.9502 320993.3972 153500.9837 163524.157 152768.8829 80433.17247 102112.9911 83170.32179 64910.92967 54540.58355 69500.05638 22166.60677 38902.67242 21445.96843 39921.85379 25640.46515 28948.21044 295.2260994 2.2762215175614 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA -VAR_1169 295.2261049 295.2260406 295.2261972 629.4157637 629.2684422 629.8097018 11 11 0 825114.3518 553499.3309 548926.1899 546479.6812 507109.9872 557843.2796 524853.4859 575869.5632 323672.6536 316933.4232 332196.0549 243700.7011 208915.9265 215507.2006 180619.0312 161308.8618 145444.1539 156046.8807 143200.2819 128655.892 106219.705 104150.8649 115246.2092 295.2261049 2.25759168629671 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA -VAR_1170 295.2261095 295.2260128 295.226557 517.2445877 517.0092546 517.6358289 11 10 0 353551.246 278605.7336 241788.1658 305307.7174 272154.2369 352873.8156 337850.9255 345012.2428 187398.7282 177087.6044 196600.1846 75420.85319 96473.57156 64790.89684 73525.46112 73021.22012 72994.87722 40085.47393 36993.34685 15219.96224 5881.181115 22776.78007 25183.60342 295.2261095 2.24201037340839 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1168 295.2260994 295.2259935 295.2262819 554.0493131 553.5341294 554.3130026 14 14 0 442466.9291 390302.4397 274681.0578 342215.9474 340492.1909 318969.1896 308610.9502 320993.3972 153500.9837 163524.157 152768.8829 80433.17247 102112.9911 83170.32179 64910.92967 54540.58355 69500.05638 22166.60677 38902.67242 21445.96843 39921.85379 25640.46515 28948.21044 295.2260994 2.3 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1169 295.2261049 295.2260406 295.2261972 629.4157637 629.2684422 629.8097018 11 11 0 825114.3518 553499.3309 548926.1899 546479.6812 507109.9872 557843.2796 524853.4859 575869.5632 323672.6536 316933.4232 332196.0549 243700.7011 208915.9265 215507.2006 180619.0312 161308.8618 145444.1539 156046.8807 143200.2819 128655.892 106219.705 104150.8649 115246.2092 295.2261049 2.3 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +VAR_1170 295.2261095 295.2260128 295.226557 517.2445877 517.0092546 517.6358289 11 10 0 353551.246 278605.7336 241788.1658 305307.7174 272154.2369 352873.8156 337850.9255 345012.2428 187398.7282 177087.6044 196600.1846 75420.85319 96473.57156 64790.89684 73525.46112 73021.22012 72994.87722 40085.47393 36993.34685 15219.96224 5881.181115 22776.78007 25183.60342 295.2261095 2.2 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA VAR_1172 296.1209671 296.120865 296.1211127 408.4733653 408.2783239 408.768994 17 17 0 4567884.634 4260307.541 2972924.634 3879636.343 3850247.4 3881262.883 3946939.331 3846220.744 1858810.864 1895705.069 1877807.634 934209.8269 985344.1669 957705.4473 440161.8283 456498.3188 456355.1804 0 0 0 0 0 0 296.1209671 0 0 NA NA NA NA NA VAR_1173 296.1486149 296.148451 296.1489199 266.9296848 266.6667074 267.1421066 10 10 0 149560.4627 154052.7412 119047.8582 135227.1177 132195.7692 133321.4773 140090.8452 130875.1908 68796.45886 61100.1748 50034.07253 27127.93888 30792.28221 23223.88966 15830.67862 15555.24487 15673.40331 0 2326.236368 0 0 0 0 296.1486149 0 0 NA NA NA NA NA VAR_1175 296.7401136 296.7399826 296.7403995 307.4321945 306.9879528 307.6575302 11 11 0 194175.7344 84450.06113 289947.4015 187275.0097 215843.7746 192147.8779 157788.8067 181741.3825 71559.39204 92846.01267 87114.64256 45139.43117 43685.68934 35208.92523 17814.83485 16655.08013 14122.02608 0 0 0 1424.937024 0 0 296.7401136 0 0 NA NA NA NA NA @@ -781,7 +781,7 @@ VAR_1255 308.1250617 308.1249472 308.1251595 576.0530966 574.2947088 576.2851206 15 15 0 2903801.174 2589212.061 1960684.119 2356096.696 2302943.921 2437403.517 2374177.64 2287847.046 1023005.766 1001615.262 1065422.511 431531.1203 452186.2712 426221.1357 168505.6577 160859.4517 170599.3951 0 0 0 0 0 0 308.1250617 0 0 NA NA NA NA NA VAR_1260 309.08151 309.0813738 309.0815753 304.2963996 303.9137969 304.5471034 15 15 0 805261.6079 679089.191 567224.7572 686090.9177 691052.8191 674217.7713 648646.3885 671411.1254 337724.1911 318837.5677 347145.018 164789.1863 169496.8286 162848.4361 76470.76655 69142.64713 75904.56246 0 0 0 0 0 0 309.08151 0 0 NA NA NA NA NA VAR_1261 309.1284061 309.1281903 309.1289844 575.2361352 573.9197037 576.0725614 12 11 0 453184.5302 434345.4507 319005.31 366889.044 390310.2406 283890.9249 347031.3993 335667.7526 170964.9658 159510.0586 164983.9345 59344.97419 67952.27467 62679.00083 16794.09237 13086.24673 17766.42557 1942.952275 0 2479.673178 3079.356914 0 0 309.1284061 0 0 NA NA NA NA NA -VAR_1264 309.226514 309.2264173 309.2266152 398.4267263 398.0768247 398.7701809 23 17 6 203524.0496 227336.495 219292.2941 246066.0216 217616.2104 249198.8886 225294.327 241966.9704 196195.8982 187616.3041 204980.3713 156586.8787 160119.7917 175346.1028 152406.1978 158084.5967 146470.962 134059.5621 146559.1407 137233.2208 125787.7481 146086.8939 130498.6853 309.226514 2.10848672568873 309.2271664 PPG.5 Polyether NA [M+H]+ NA +VAR_1264 309.226514 309.2264173 309.2266152 398.4267263 398.0768247 398.7701809 23 17 6 203524.0496 227336.495 219292.2941 246066.0216 217616.2104 249198.8886 225294.327 241966.9704 196195.8982 187616.3041 204980.3713 156586.8787 160119.7917 175346.1028 152406.1978 158084.5967 146470.962 134059.5621 146559.1407 137233.2208 125787.7481 146086.8939 130498.6853 309.226514 2.1 309.2271664 PPG.5 Polyether NA [M+H]+ NA VAR_1265 309.2376787 309.2372787 309.2377874 343.0373494 342.687856 343.2902535 9 9 0 293941.1625 182945.7927 488839.3679 270330.8465 272356.3287 306557.7585 258615.7304 287738.4968 136664.2131 130211.3056 115646.952 53869.07116 48187.27368 63767.86297 17033.08961 29424.30741 23169.49109 0 0 0 0 0 0 309.2376787 0 0 NA NA NA NA NA VAR_1268 310.1278532 310.127645 310.1279833 119.4812533 117.4621257 120.3415967 16 15 0 1547846.5 502731.2487 798318.5299 927528.5817 937865.0246 918720.119 935808.8522 929971.9105 413405.8988 436221.1486 392800.4168 206852.7808 200700.9947 188639.3064 75896.27725 82564.20962 78214.12934 0 0 1127.27195 0 0 0 310.1278532 0 0 NA NA NA NA NA VAR_1269 310.2005226 310.200395 310.2008384 453.808004 453.6472937 454.0141435 17 17 0 4587382.888 5071074.028 3920532.897 2887756.469 2886399.996 4589507.007 4573083.069 2882243.357 2194173.069 2278810.117 2191779.479 732185.2514 768252.7806 1119366.317 499992.1827 339373.7357 561724.6633 8539.704274 3466.00296 4439.408213 3602.355606 0 4426.944981 310.2005226 0 0 NA NA NA NA NA @@ -822,7 +822,7 @@ VAR_1325 316.2375249 316.2372153 316.2380999 498.1643381 497.8162772 498.3247361 10 10 0 111848.0078 142201.4458 58382.76952 124529.9336 97471.06304 86569.65108 84033.16513 98024.00339 40393.25617 42094.09535 48179.64083 15286.51634 20906.385 11728.5627 1177.291851 7961.24612 2025.077107 0 0 0 0 0 0 316.2375249 0 0 NA NA NA NA NA VAR_1326 316.2475658 316.247417 316.2476746 527.5590117 527.3477131 527.9055663 17 17 0 12897999.57 10492121.47 8218577.187 10738458.35 10331369.58 10189463.58 10989437.45 10015522.86 5167356.952 5231382.864 5222004.477 2623731.209 2669618.283 2520019.548 1202518.487 1222944.12 1222269.892 0 4107.43918 3839.482689 2200.718356 2220.202737 0 316.2475658 0 0 NA NA NA NA NA VAR_1330 316.7757317 316.7756012 316.7758588 47.63794462 47.14467116 48.22830779 17 17 0 2679262.939 2606218.612 2129867.308 2599314.719 2543929.91 2595887.93 2626805.486 2628298.055 1661428.505 1687069.016 1902427.497 994711.5146 1165846.923 1068825.219 611411.8252 717917.0624 650572.9646 0 0 0 0 0 0 316.7757317 0 0 NA NA NA NA NA -VAR_1333 317.1151 317.1150361 317.1151716 82.86812976 82.33586262 83.05172496 13 12 0 464584.8959 424207.3378 322610.1667 476201.1106 403265.3185 397147.3455 395829.7199 420604.5923 161700.7248 182844.3021 187104.9538 105917.3146 82804.13781 91332.06544 37801.90209 23452.54736 40126.27792 0 2261.444908 0 0 0 0 317.1151 0.315342914922689 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA +VAR_1333 317.1151 317.1150361 317.1151716 82.86812976 82.33586262 83.05172496 13 12 0 464584.8959 424207.3378 322610.1667 476201.1106 403265.3185 397147.3455 395829.7199 420604.5923 161700.7248 182844.3021 187104.9538 105917.3146 82804.13781 91332.06544 37801.90209 23452.54736 40126.27792 0 2261.444908 0 0 0 0 317.1151 0.3 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA VAR_1335 317.1352385 317.1350777 317.135373 568.2930043 567.8851418 568.4945253 10 9 1 123114.5873 144473.3344 135707.7536 139037.1723 169611.3004 159059.1954 148276.5829 152575.0104 114455.4303 105493.7174 100936.0951 77290.21207 94689.15306 90488.9687 73920.72693 84509.17862 72625.49867 66141.45146 75230.97257 70720.06931 66672.58189 59572.95837 56708.89258 317.1352385 0 0 NA NA NA NA NA VAR_1336 317.1483817 317.1480138 317.1488968 291.9070128 291.0645291 292.5786574 9 9 0 95849.28344 71018.09628 77459.14092 83243.32516 74562.99784 86072.3594 75639.03215 72905.79515 26034.82269 23003.5472 36931.66203 9943.269477 11795.16298 10910.23976 2802.503752 7134.688005 5938.951242 0 0 1189.80253 0 0 0 317.1483817 0 0 NA NA NA NA NA VAR_1338 317.2508623 317.2497338 317.2510082 527.5836724 527.3231613 527.9857839 18 17 0 2240259.533 1925379.32 1443646.483 1845974.852 1850385.765 1901811.103 1947900.656 1858902.366 910541.8276 922834.7463 884048.3307 396181.112 430000.4326 403126.4055 183860.3557 201862.2459 202880.0652 0 0 0 0 0 0 317.2508623 0 0 NA NA NA NA NA @@ -844,7 +844,7 @@ VAR_1388 326.3773927 326.3773068 326.3775358 722.0925033 721.6950051 722.5692553 23 17 6 8086329.898 6130922.336 5585581.29 6618035.759 6327091.59 6785281.198 6434490.43 6883369.816 4965717.467 5223711.085 5120178.166 4406083.874 4384238.003 4489268.323 4152496.098 4034809.194 3883352.993 4261931.326 4150959.818 3600384.914 3599904.461 3669739.886 4073402.698 326.3773927 0 0 NA NA NA NA NA VAR_1389 327.0031507 327.002991 327.0035127 255.0679666 254.59086 255.6299587 17 17 0 266743.102 235359.4842 204078.7274 241189.0468 229807.9319 243064.4598 247615.2233 284178.8635 231322.9079 215783.1513 201993.2195 159182.8739 162396.9171 150669.7346 105776.2226 105055.2881 101708.5881 0 0 1134.500403 0 0 0 327.0031507 0 0 NA NA NA NA NA VAR_1390 327.0073989 327.0072343 327.0075046 570.8983661 570.134541 571.3319695 23 17 6 184981.2783 232783.084 213946.7227 217384.0732 199725.066 205208.1502 244671.9494 188248.7688 180673.188 159123.0632 149635.2072 114697.1858 139862.2673 158927.4747 137087.3135 94718.41263 121158.2088 98906.0238 91174.72839 92016.24895 86976.95232 121231.1336 110978.9469 327.0073989 0 0 NA NA NA NA NA -VAR_1394 327.2006326 327.2005273 327.2007434 297.1534209 296.4524858 297.6884321 23 17 6 1448213.084 1930977.185 1418159.695 1847135.706 1887970.4 1773415.78 1805016.392 1819824.396 1157732.472 1198183.771 1182389.762 877375.6655 933164.3795 929845.9626 744724.4341 731557.9626 727014.4144 644956.8895 599676.1042 591040.442 573168.6908 584593.3146 615049.458 327.2006326 2.18153612457288 327.2013464 PEG.7 Polyether NA [M+H]+ NA +VAR_1394 327.2006326 327.2005273 327.2007434 297.1534209 296.4524858 297.6884321 23 17 6 1448213.084 1930977.185 1418159.695 1847135.706 1887970.4 1773415.78 1805016.392 1819824.396 1157732.472 1198183.771 1182389.762 877375.6655 933164.3795 929845.9626 744724.4341 731557.9626 727014.4144 644956.8895 599676.1042 591040.442 573168.6908 584593.3146 615049.458 327.2006326 2.2 327.2013464 PEG.7 Polyether NA [M+H]+ NA VAR_1396 327.3807768 327.3804606 327.381303 722.0104913 721.5797483 722.3264883 23 17 6 1698520.002 1347348.135 1205634.251 1353689.638 1393880.026 1406180.33 1405744.5 1429299.167 1061472.241 1102665.264 1143871.838 902001.3159 908309.5661 942640.9393 882745.0373 848551.58 834157.6685 919936.6329 876598.6194 749981.0665 721340.783 731593.2378 837841.9643 327.3807768 0 0 NA NA NA NA NA VAR_1397 328.0938148 328.0937073 328.0938789 336.9659655 336.4450406 337.0413063 12 12 0 898590.2714 840112.6079 593505.1575 747316.9235 757662.8251 705548.0367 727005.9299 754241.567 293273.9049 359909.4293 279841.293 126413.6736 122835.4645 115612.6226 60070.51792 53287.95639 57046.40274 0 1227.583546 0 0 0 0 328.0938148 0 0 NA NA NA NA NA VAR_1398 328.1019855 328.1018901 328.102074 94.10603132 93.72324871 94.65667418 17 17 0 1364491.19 1169216.925 935663.9326 1179493.463 1184739.712 1195064.032 1124409.465 1148984.103 534202.61 532860.8872 485831.8635 237834.0578 232649.9611 232702.9301 117811.4573 106018.2558 111894.7683 0 0 0 0 0 1016.916089 328.1019855 0 0 NA NA NA NA NA @@ -887,7 +887,7 @@ VAR_1456 337.0610859 337.0609833 337.061188 52.52341109 51.92387561 53.75540302 15 15 0 1339835.58 1352478.202 973812.1988 1076509.719 1077642.683 1255999.114 1093994.438 1153529.063 515644.8884 614935.6464 517818.8929 177210.9577 144829.1186 178106.3248 48652.88518 44012.55956 19855.77524 0 1453.215991 0 0 1391.785111 0 337.0610859 0 0 NA NA NA NA NA VAR_1460 337.2454179 337.2453523 337.2454908 482.2888287 481.911387 482.4706529 10 9 1 204019.1867 198388.1825 202830.1602 204393.7621 222242.5209 211599.2051 199825.5488 219736.0514 117685.1398 116840.2745 122918.9488 72607.97322 76190.18631 77510.3683 53731.38919 59443.42742 56119.41724 49437.85565 59065.27617 57387.77399 39279.62072 39740.46962 41019.37332 337.2454179 0 0 NA NA NA NA NA VAR_1464 338.2318306 338.231747 338.2319141 498.6950159 498.1095492 498.9470191 11 11 0 242363.8642 253071.6928 211876.9773 187048.7313 238615.7059 251176.637 224625.2612 224277.3769 95674.42438 115121.6871 100047.945 44920.16574 31152.47609 51229.49733 22739.40976 19483.76865 11692.57225 0 0 1814.882431 0 0 2533.495569 338.2318306 0 0 NA NA NA NA NA -VAR_1465 338.3409878 338.3409224 338.3411044 840.860855 840.3917604 841.3728733 22 17 5 258206.4376 346920.7081 285190.9324 344619.4397 322191.0238 348935.9145 296336.3592 378762.6887 274942.3569 342554.9671 276789.0095 272070.5412 299251.4235 330673.6578 255440.3612 216772.2414 216717.0371 245357.911 263167.2246 254674.3823 187843.3925 201199.3787 220486.4819 338.3409878 2.22438317300438 338.3417404 Erucamide "Anti-static agent" NA [M+H]+ NA +VAR_1465 338.3409878 338.3409224 338.3411044 840.860855 840.3917604 841.3728733 22 17 5 258206.4376 346920.7081 285190.9324 344619.4397 322191.0238 348935.9145 296336.3592 378762.6887 274942.3569 342554.9671 276789.0095 272070.5412 299251.4235 330673.6578 255440.3612 216772.2414 216717.0371 245357.911 263167.2246 254674.3823 187843.3925 201199.3787 220486.4819 338.3409878 2.2 338.3417404 Erucamide "Anti-static agent" NA [M+H]+ NA VAR_1467 338.7955832 338.7954696 338.7956811 53.00431187 51.98457074 58.52614817 11 11 0 363130.6038 302380.078 521714.8895 327300.6707 425092.5536 460444.3243 393687.352 424570.9083 157981.9365 143980.6281 183840.8213 23124.89451 41914.02326 34206.63832 2385.342133 2239.791166 7364.145946 0 0 0 1993.959872 0 0 338.7955832 0 0 NA NA NA NA NA VAR_1468 339.0970128 339.0968432 339.097136 82.85839106 82.33586262 82.97651182 12 11 0 206919.4214 246816.0752 173514.7642 235137.5232 198558.0146 207351.9571 190427.6164 201927.3864 106528.144 119262.8864 107430.1865 65494.88468 57702.10282 57915.749 21746.70855 18502.7173 5898.161814 0 0 0 0 0 0 339.0970128 0 0 NA NA NA NA NA VAR_1471 339.1770295 339.1769294 339.1771205 530.2538572 529.8511113 530.718226 23 17 6 965186.2918 654327.1663 680644.5952 634215.2229 713717.3822 632340.3345 765940.9907 634987.9068 409991.9477 402739.7954 440468.3104 307386.8384 403762.9755 354143.4857 354731.149 289402.5786 334428.6777 292026.8188 302054.7722 319335.7594 312871.8422 305183.2582 234890.6226 339.1770295 0 0 NA NA NA NA NA @@ -996,7 +996,7 @@ VAR_1667 370.7346893 370.7342008 370.7352875 366.0731874 365.7778907 366.5185481 22 16 6 324050.7841 316767.2521 311696.0581 297239.3834 351937.4071 315572.3392 330954.7042 349281.2531 250000.3869 265881.373 247051.7372 200631.8332 216515.3823 203623.8183 191578.9124 195639.9306 210326.3955 203983.2339 184519.3461 200570.4553 174853.4381 160586.9045 169189.5486 370.7346893 0 0 NA NA NA NA NA VAR_1668 370.7401219 370.7399851 370.7403027 47.62888722 47.14467116 47.70300973 16 16 0 2414870.576 2462742.592 2494159.218 2393215.254 2535333.851 2177311.392 2582335.705 2585110.916 1603868.516 1646847.843 1690965.834 1045870.885 983206.8041 935417.8995 595406.4253 598954.7396 665954.1362 0 0 0 0 0 0 370.7401219 0 0 NA NA NA NA NA VAR_1671 371.1304063 371.1301729 371.1306079 364.9748279 364.6319496 365.5292176 22 17 5 75822.15651 81737.92239 86930.86963 78526.32038 91831.94646 70118.09777 82587.97688 99445.32627 60780.57646 64771.84366 75094.98512 65286.23776 60426.34737 60070.65339 67372.95111 61692.32815 53292.7347 55210.78144 63583.37839 60349.37944 56168.71378 57014.63902 45486.44954 371.1304063 0 0 NA NA NA NA NA -VAR_1672 371.2267208 371.2260441 371.2271647 310.3446155 309.9011822 310.7264185 24 17 6 747754.104 1146988.963 773821.4713 955730.6858 955923.6438 980960.1379 955508.5457 966255.5661 632262.4744 598667.4393 632842.5403 463566.7325 430322.7017 428801.362 362008.4509 362584.4965 382087.7252 319597.0115 303568.4438 302186.8411 280583.0519 296975.6494 283325.9891 371.2267208 2.26438441227639 371.2275614 PEG.8 Polyether NA [M+H]+ NA +VAR_1672 371.2267208 371.2260441 371.2271647 310.3446155 309.9011822 310.7264185 24 17 6 747754.104 1146988.963 773821.4713 955730.6858 955923.6438 980960.1379 955508.5457 966255.5661 632262.4744 598667.4393 632842.5403 463566.7325 430322.7017 428801.362 362008.4509 362584.4965 382087.7252 319597.0115 303568.4438 302186.8411 280583.0519 296975.6494 283325.9891 371.2267208 2.3 371.2275614 PEG.8 Polyether NA [M+H]+ NA VAR_1673 371.2976458 371.297438 371.2977632 724.4945566 723.7229315 724.9931344 10 10 0 468887.5408 318691.3091 228490.9587 227914.5261 228695.3366 294077.3828 298940.9641 311684.4279 104620.9248 101375.6502 122034.2769 28202.84119 10027.07926 19106.19943 3890.772671 8723.083732 3762.091966 2653.783454 0 0 0 0 0 371.2976458 0 0 NA NA NA NA NA VAR_1674 371.2977024 371.2970177 371.2980666 615.6766214 615.232621 615.8489815 14 14 0 1330572.276 1098449.733 743201.7989 934099.0681 904480.9611 972508.633 865562.1266 923874.0284 399709.7942 367330.4999 446376.7234 159119.6314 156239.2813 163004.9356 58829.38833 54608.50604 51374.22729 0 0 0 0 0 5518.629558 371.2977024 0 0 NA NA NA NA NA VAR_1675 371.3260377 371.325896 371.3261577 613.8247469 613.5357396 614.1763777 23 17 6 2294324.808 2181402.706 2143362.962 2191405.027 1998140.834 2205364.501 2167687.92 2110119.648 1615077.521 1662096.137 1626170.132 1272291.165 1306224.948 1249286.962 1218775.726 1186537.523 1149631.998 1169908.677 1126271.556 1006607.776 1082106.381 1085820.191 1116988.567 371.3260377 0 0 NA NA NA NA NA @@ -1018,7 +1018,7 @@ VAR_1695 374.3620456 374.36192 374.3621854 725.008961 724.2266245 725.344416 16 16 0 10793.72963 4359631.005 364877.8812 1783194.098 1739874.812 1880539.734 1788227.398 1809465.883 791155.8903 869999.2205 765204.4048 395798.6468 360427.4447 394530.4008 190665.8051 165271.868 148442.8575 3040.750147 10333.13948 0 0 0 4616.515875 374.3620456 0 0 NA NA NA NA NA VAR_1696 374.7342243 374.7340555 374.7343346 47.62862587 47.14467116 47.70300973 17 17 0 4235532.396 4240597.694 3652503.252 4112464.16 4449636.097 4098800.691 4411378.817 4001767.051 2675117.7 2741174.982 2916443.425 1642006.746 1585827.788 1624096.225 961579.5639 986276.9556 1043061.507 0 0 1300.197303 0 0 0 374.7342243 0 0 NA NA NA NA NA VAR_1698 375.1570107 375.1552528 375.1581016 414.1102603 413.7569019 414.3711141 14 13 0 624724.755 596129.1467 415161.2288 516394.6911 490126.7614 521717.0697 560491.1032 460158.22 228268.4427 238806.0144 242733.5765 113047.9726 132723.5077 114304.4135 61364.51437 50677.71412 52097.4813 0 0 0 73008.72869 64432.23508 47421.52872 375.1570107 0 0 NA NA NA NA NA -VAR_1699 375.2497516 375.2496141 375.2499541 724.7580205 724.4524286 725.5476197 18 17 1 3434113.481 2631503.907 1738149.245 1936268.197 1818332.839 1884527.526 1817107.533 1908453.695 884942.4645 842270.5425 826935.4968 301657.0155 274847.6723 321929.4409 103440.8034 130578.5968 123729.0185 78448.17238 64734.79956 73907.42114 73399.06832 96715.54308 72344.49049 375.2497516 2.21132724661876 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA +VAR_1699 375.2497516 375.2496141 375.2499541 724.7580205 724.4524286 725.5476197 18 17 1 3434113.481 2631503.907 1738149.245 1936268.197 1818332.839 1884527.526 1817107.533 1908453.695 884942.4645 842270.5425 826935.4968 301657.0155 274847.6723 321929.4409 103440.8034 130578.5968 123729.0185 78448.17238 64734.79956 73907.42114 73399.06832 96715.54308 72344.49049 375.2497516 2.2 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA VAR_1700 375.3653307 375.3650133 375.365486 725.0342179 724.7177246 725.53272 10 10 0 0 842831.0087 84913.77068 409830.6797 378253.7598 397081.4896 358400.0489 387324.1084 174659.5202 187523.3237 175810.9522 69326.24678 71212.1674 71084.4558 23778.19336 33028.02484 27446.26074 0 2532.309044 0 0 0 0 375.3653307 0 0 NA NA NA NA NA VAR_1701 376.2530963 376.2529519 376.2533064 724.7307007 724.1764112 725.5880981 11 11 0 653613.1178 470550.6273 341071.0891 384597.6867 318178.3672 359784.1214 363616.228 367127.7768 128178.2957 179972.8298 122350.3084 24575.64036 30822.02239 47444.34116 20582.87659 16200.57889 6358.656594 8053.130037 6054.940914 0 8817.392256 0 10929.48148 376.2530963 0 0 NA NA NA NA NA VAR_1702 376.3177517 376.3176292 376.3181193 758.0428687 757.6533166 758.4491092 23 17 6 1003364.197 847589.8032 1222745.038 909477.9938 1029268.979 980019.5133 914253.9394 929539.032 737601.0547 714104.4715 708755.0404 667207.3304 694156.4705 561123.068 526548.6144 557575.247 557303.6772 497129.8371 551989.6755 444976.355 591457.5761 446753.0062 433294.1836 376.3177517 0 0 NA NA NA NA NA @@ -1050,7 +1050,7 @@ VAR_1758 389.2565472 389.2561729 389.2567425 310.2047615 309.6185974 310.7264185 23 17 6 314845.1331 484557.4021 303783.6319 377154.4329 386785.7077 388533.4843 412762.3971 397109.8367 251405.99 247386.9648 247187.9745 186213.6797 188347.0981 172453.0659 143277.1059 141348.0136 145591.3789 121213.9046 128283.1535 122905.354 109139.2449 110351.9979 120716.135 389.2565472 0 0 NA NA NA NA NA VAR_1761 389.9724627 389.972306 389.9725934 52.61327429 51.99111582 53.59072216 17 17 0 1223269.087 1036482.232 1089289.685 1019641.197 1125635.388 1030204.888 1063970.107 1052701.071 755442.3876 762126.7065 865613.3892 509561.2194 514618.8146 523557.9528 214634.7012 213913.1572 212986.2375 1217.527325 0 0 0 0 0 389.9724627 0 0 NA NA NA NA NA VAR_1765 390.6556783 390.6555813 390.6558336 230.419953 230.0657074 232.1192316 9 9 0 84898.55373 80496.50963 52913.6657 75114.83613 66636.90224 79161.80984 67364.55098 66836.51149 40633.21943 27178.31513 34114.96492 16230.52561 20606.90715 15778.12313 7025.400647 5334.351783 2885.288933 0 0 0 0 0 0 390.6556783 0 0 NA NA NA NA NA -VAR_1768 391.2834548 391.2833232 391.2836387 874.8245737 873.9966976 875.182115 14 14 0 522455.8358 430526.4033 215398.006 536063.4582 412899.4778 492715.5299 431612.0098 441124.4321 171691.9984 185241.437 182689.468 106592.6814 102526.5366 125309.1044 95230.26029 71183.44023 86335.422 38032.13132 53939.25142 66680.97964 18365.55735 39977.2041 71793.32151 391.2834548 2.12531347747648 391.2842864 "Diisooctyl phthalate" Plasticiser NA [M+H]+ NA +VAR_1768 391.2834548 391.2833232 391.2836387 874.8245737 873.9966976 875.182115 14 14 0 522455.8358 430526.4033 215398.006 536063.4582 412899.4778 492715.5299 431612.0098 441124.4321 171691.9984 185241.437 182689.468 106592.6814 102526.5366 125309.1044 95230.26029 71183.44023 86335.422 38032.13132 53939.25142 66680.97964 18365.55735 39977.2041 71793.32151 391.2834548 2.1 391.2842864 "Bis(2-ethylhexyl) Phthalate" Plasticiser NA [M+H]+ NA VAR_1772 392.0724601 392.0723502 392.0725843 294.9490422 294.7014963 295.3269136 11 11 0 531122.1698 452223.0085 294899.8047 455558.0151 473674.4144 423834.9119 456467.1638 436414.9418 195480.1409 189677.6248 194825.6146 92605.22982 88580.40744 91973.99685 40446.68657 38935.39039 46745.45818 0 0 0 0 0 0 392.0724601 0 0 NA NA NA NA NA VAR_1773 392.1071187 392.1070062 392.1072623 216.9133391 213.3488631 219.2668363 14 14 0 172635.621 237253.3306 213515.787 219177.4601 223861.6586 205871.8819 215516.4021 201425.7496 93415.86856 91582.57719 81385.97705 38858.35004 30289.59121 43178.17898 13935.7688 16827.11719 13715.05184 0 0 0 0 0 1169.910201 392.1071187 0 0 NA NA NA NA NA VAR_1775 392.7477948 392.7475797 392.7479148 370.467119 370.1527376 370.7265387 19 14 5 303101.6878 212721.0963 271565.0675 315078.3762 307944.9679 257079.7016 289455.9261 288910.3038 221554.779 187766.0881 227980.3814 205735.5187 189928.3514 190996.6566 177437.9296 163496.1759 144643.9449 144607.4776 144848.7617 153182.5436 152248.9671 147208.0856 138596.7564 392.7477948 0 0 NA NA NA NA NA @@ -1065,7 +1065,7 @@ VAR_1798 396.3099674 396.3098142 396.3101148 629.8887161 629.2684422 630.1890101 12 12 0 530196.4293 415996.901 308317.0402 356341.978 363737.7077 367872.9551 361388.982 394180.0351 159564.9259 163690.208 145778.7971 55344.77947 59231.55729 73812.48746 23455.08574 16641.92175 18860.80974 0 0 0 0 0 0 396.3099674 0 0 NA NA NA NA NA VAR_1799 396.3311005 396.330996 396.3312769 673.0872596 672.2975374 673.5152851 22 16 6 1140429.899 1253400.314 1227093.057 1059136.478 1015567.792 1054054.008 1078914.72 1069143.154 881377.7897 806994.1415 877936.1596 740442.7221 698148.2408 676437.9312 537663.9301 528928.7509 576556.6879 547160.639 554980.0049 582961.6992 515596.0479 474746.1383 534344.2368 396.3311005 0 0 NA NA NA NA NA VAR_1801 397.1101932 397.109947 397.1104008 126.3447022 125.5803193 127.5040325 11 11 0 128219.1999 138001.8453 99550.30402 112949.4407 133703.9328 138688.1085 118618.9914 123014.4629 66702.04694 59112.76056 71925.56673 15174.34372 12972.80086 27458.51607 6894.316864 9069.90622 8014.512567 0 0 0 0 0 0 397.1101932 0 0 NA NA NA NA NA -VAR_1807 397.2939511 397.2937022 397.2941096 723.6032496 723.3716788 724.2018132 14 14 0 2214243.88 1759481.667 1283102.04 1257062.574 1201071.083 1320157.023 1331750.67 1243644.015 525781.2122 562046.7666 522754.3772 149180.0088 147138.5057 164260.6316 66587.6895 79877.67715 55095.42314 48996.44386 43882.68363 18663.41954 22141.70696 0 31167.01393 397.2939511 2.26608031032768 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA +VAR_1807 397.2939511 397.2937022 397.2941096 723.6032496 723.3716788 724.2018132 14 14 0 2214243.88 1759481.667 1283102.04 1257062.574 1201071.083 1320157.023 1331750.67 1243644.015 525781.2122 562046.7666 522754.3772 149180.0088 147138.5057 164260.6316 66587.6895 79877.67715 55095.42314 48996.44386 43882.68363 18663.41954 22141.70696 0 31167.01393 397.2939511 2.3 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA VAR_1809 397.3344487 397.334293 397.3346626 673.3783737 672.1879902 673.701929 12 11 1 243619.0678 220815.619 264540.8306 185519.4134 200635.3843 199187.9899 210647.8743 166413.9103 140675.6344 160396.289 141744.8508 153307.3728 123905.2501 118106.2269 114484.4007 80684.01989 115675.1894 120443.8065 94797.83404 108848.774 91132.37899 74423.9344 100080.2179 397.3344487 0 0 NA NA NA NA NA VAR_1810 398.1524415 398.1523305 398.1525827 422.0265948 421.8239349 422.3107042 17 17 0 6258608.008 5712284.53 4115250.496 5255289.435 5224524.69 5395700.161 5307521.541 5390966.656 2647057.626 2624960.191 2581840.51 1335095.033 1322601.77 1280304.801 654049.1582 631676.9855 604888.9929 0 0 0 0 0 1513.155587 398.1524415 0 0 NA NA NA NA NA VAR_1815 398.1929268 398.1927312 398.1930437 305.1458441 304.7657818 305.4463847 10 10 0 180728.6961 104737.5475 29446.85797 120921.2745 100156.3259 100235.7503 97058.85409 117094.5589 41647.15494 57493.41079 50050.9319 16525.3636 21354.33559 16195.3787 5888.300879 5671.330409 7779.622259 0 0 0 0 1299.640847 0 398.1929268 0 0 NA NA NA NA NA @@ -1110,7 +1110,7 @@ VAR_1892 415.0822715 415.0820918 415.082833 82.94391685 82.33586262 83.08531507 11 10 0 190056.3301 184446.7349 209635.6455 217671.298 209619.5914 196761.3772 163793.4138 212635.3473 117971.2176 110485.2787 115179.3774 48661.11966 54112.75419 46854.88309 10754.83903 10980.12233 13305.69982 0 0 0 0 0 0 415.0822715 0 0 NA NA NA NA NA VAR_1893 415.1506333 415.1499351 415.1507805 384.2414084 383.9104645 384.5493123 10 10 0 190931.4223 175762.5173 124506.2735 144868.1139 167887.757 144650.5605 161737.9808 150765.2448 78252.55693 56727.78771 82527.75208 33505.55159 34718.29449 35495.51216 9700.344098 14785.99182 13062.81222 0 0 0 0 0 0 415.1506333 0 0 NA NA NA NA NA VAR_1894 415.1516929 415.1515263 415.1519011 493.9976509 493.8357922 494.4792884 13 13 0 860131.0785 628010.7744 521839.0473 625012.5726 577376.5269 592854.7021 590923.8511 606563.047 242449.8024 251189.0107 265122.6504 84693.85 85485.01237 94932.7056 21667.77972 16417.6255 7988.695417 0 0 0 0 0 0 415.1516929 0 0 NA NA NA NA NA -VAR_1899 415.252907 415.2525164 415.253347 320.7791356 320.3428059 321.1976978 23 17 6 290392.8096 456182.9825 292338.3888 334844.2724 344106.2856 352967.7145 349637.0112 350896.6678 223016.4375 219389.5092 227275.0767 171712.6724 170211.9303 162323.9507 128673.2833 147214.5256 149044.2469 123468.043 112248.9658 116003.2679 108749.6073 119174.2693 107668.3271 415.252907 2.0927005816241 415.2537764 PEG.9 Polyether NA [M+H]+ NA +VAR_1899 415.252907 415.2525164 415.253347 320.7791356 320.3428059 321.1976978 23 17 6 290392.8096 456182.9825 292338.3888 334844.2724 344106.2856 352967.7145 349637.0112 350896.6678 223016.4375 219389.5092 227275.0767 171712.6724 170211.9303 162323.9507 128673.2833 147214.5256 149044.2469 123468.043 112248.9658 116003.2679 108749.6073 119174.2693 107668.3271 415.252907 2.1 415.2537764 PEG.9 Polyether NA [M+H]+ NA VAR_1900 415.281043 415.2808583 415.2812909 620.7077806 619.3108327 622.3488097 19 14 3 192573.9755 240371.5049 252281.0184 252989.8253 229170.9742 236589.0432 205609.7467 269049.2779 192570.7406 172511.8587 158532.1897 137206.2531 170842.6542 132700.0156 129922.7347 118598.9051 118445.2388 130051.9025 128573.8898 64917.21774 134533.6696 102662.4937 133411.0892 415.281043 0 0 NA NA NA NA NA VAR_1901 415.3027175 415.3020639 415.3029102 493.955422 492.175212 494.4657591 10 10 0 537450.4226 314892.0811 263892.3806 300156.7674 304287.8407 291440.6526 287235.6169 291561.4184 109736.0117 113968.5809 113407.1412 42496.52527 30320.9365 40062.22305 12127.12033 7579.77207 7092.901891 0 0 0 2099.243685 0 0 415.3027175 0 0 NA NA NA NA NA VAR_1902 415.3027311 415.302596 415.3029647 547.1103865 546.845333 547.2276344 14 14 0 2074356.073 1502237.392 1180518.23 1194750.71 1007990.11 1220341.954 1046072.73 1040060.38 492601.8066 555919.8547 438600.7365 148609.1113 183693.7421 178761.8074 43323.72709 49908.67914 35292.04214 0 0 0 0 0 0 415.3027311 0 0 NA NA NA NA NA @@ -1119,7 +1119,7 @@ VAR_1905 416.2117945 416.2116114 416.2123424 318.7669109 318.6668519 319.0159775 9 9 0 109074.5897 86041.22185 85750.78835 90266.54403 83349.88485 92542.83317 94023.99016 98427.47561 57484.79668 52588.32728 56851.79305 31805.16393 43726.91515 35885.49392 29119.83084 27525.56451 29355.62822 14065.04369 11990.42422 15715.08433 16784.6901 11945.23718 12543.22873 416.2117945 0 0 NA NA NA NA NA VAR_1907 416.3150476 416.3148671 416.3151675 530.7221256 529.990883 531.0423211 11 11 0 836750.0455 195401.1988 274906.741 331615.7485 347294.3973 353885.2225 302154.4068 333922.3298 105966.6417 133481.4241 137583.5069 32452.96508 37829.75253 31672.23267 0 0 0 0 0 0 1994.181645 0 0 416.3150476 0 0 NA NA NA NA NA VAR_1912 418.2638074 418.2636006 418.2638916 299.3321808 298.7723389 300.1407238 12 12 0 48511.05165 86685.98557 69328.85282 68373.90617 60534.05329 52446.41065 56090.3076 72576.40829 33765.4716 44917.08453 32543.47528 28865.65958 24283.26049 24045.31308 17262.92812 8601.543808 22158.2359 14861.17151 14113.07265 12003.32784 8382.462207 9009.797489 9204.313731 418.2638074 0 0 NA NA NA NA NA -VAR_1914 419.2758705 419.275793 419.2760984 723.5637924 723.2004969 723.9126078 12 12 0 1132395.272 909428.8041 656712.4715 647939.8216 675709.6961 693458.6549 643977.0467 660743.3742 266565.2325 309526.0606 249444.4948 81417.63023 94700.0568 90428.12403 38453.79392 44213.155 38227.969 35059.62517 25634.34001 14871.418 3648.058586 0 12197.56602 419.2758705 2.20833123283683 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA +VAR_1914 419.2758705 419.275793 419.2760984 723.5637924 723.2004969 723.9126078 12 12 0 1132395.272 909428.8041 656712.4715 647939.8216 675709.6961 693458.6549 643977.0467 660743.3742 266565.2325 309526.0606 249444.4948 81417.63023 94700.0568 90428.12403 38453.79392 44213.155 38227.969 35059.62517 25634.34001 14871.418 3648.058586 0 12197.56602 419.2758705 2.2 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA VAR_1917 421.2317051 421.2315469 421.2318837 680.6799256 680.4116109 680.9593256 23 17 6 1230513.217 1387204.815 1314103.111 1273585.946 1265393.358 1282369.696 1281192.813 1305511.569 946424.1208 944126.7466 911762.5837 726547.7791 712929.4511 710393.4964 566206.3624 609330.2287 556121.0541 450208.6085 435919.535 558663.4076 506250.6817 498250.9534 430849.1157 421.2317051 0 0 NA NA NA NA NA VAR_1918 421.3392049 421.3390772 421.3395337 681.2155274 680.6799256 681.6379627 23 17 6 1364389.443 1169848.896 780463.5302 985296.4542 1129323.669 1063026.496 1155677.055 1288531.273 489070.1093 559683.2362 528270.1727 345780.4364 375554.9909 343017.3793 254558.5387 261243.8616 288634.8981 315985.6713 255869.7009 346955.4876 262988.3159 358377.5053 258635.8675 421.3392049 0 0 NA NA NA NA NA VAR_1922 422.1499246 422.149794 422.1504071 377.8904034 377.5856435 378.4066531 12 12 0 452145.556 337304.9373 236584.6654 315079.3365 336615.6375 308622.3619 314766.3735 292970.4647 129943.2515 112272.552 131538.6516 55762.90981 51373.93677 64396.48983 25408.32496 21029.91031 21192.38932 0 0 0 0 0 0 422.1499246 0 0 NA NA NA NA NA @@ -1167,7 +1167,7 @@ VAR_2005 440.2762321 440.2760651 440.2764749 560.7407806 560.4279554 561.0813024 9 9 0 258781.6913 203106.6841 144482.9808 190828.5549 189400.6357 145196.4929 187400.0964 167965.4522 79485.80254 75424.54108 77518.79963 32119.51633 24861.84121 31823.40348 12661.94154 5970.750103 4593.974083 0 0 0 0 0 0 440.2762321 0 0 NA NA NA NA NA VAR_2007 440.3572692 440.3571757 440.3578024 671.380274 670.5622053 672.1028765 21 16 5 1504952.266 1644215.191 1812170.993 1411749.202 1439921.257 1380561.782 1473951.346 1421061.553 1160799.561 1163485.739 1138252.547 982607.1189 936401.0248 934184.1885 726982.6082 786506.7803 758216.6689 678994.6658 680446.5311 673641.5126 663147.0333 605226.893 678505.8578 440.3572692 0 0 NA NA NA NA NA VAR_2008 441.2966141 441.2964032 441.2968512 45.56912306 45.13922419 46.09322612 16 16 0 1355218.333 1195599.274 1234532.532 1380739.399 1303847.497 1534529.331 1526577.631 1476189.954 1300264.143 1132520.031 1163304.754 1165436.827 1195019.949 1249501.888 1162100.945 1157257.316 1218203.186 783977.9161 730081.8107 435569.4053 330952.1114 287099.2142 489314.8696 441.2966141 0 0 NA NA NA NA NA -VAR_2009 441.3201473 441.3199826 441.3202694 722.3475622 721.8059259 722.7301687 9 9 0 370010.0642 294891.0421 215178.7344 207356.2927 163518.3331 199877.125 205534.8296 194821.5022 70015.861 96339.53973 89415.79518 27013.34881 24310.8218 21206.95058 14023.86697 4431.0454 4641.21587 3101.569936 0 12732.68787 3524.242769 4857.984648 3144.493262 441.3201473 2.08261509387926 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA +VAR_2009 441.3201473 441.3199826 441.3202694 722.3475622 721.8059259 722.7301687 9 9 0 370010.0642 294891.0421 215178.7344 207356.2927 163518.3331 199877.125 205534.8296 194821.5022 70015.861 96339.53973 89415.79518 27013.34881 24310.8218 21206.95058 14023.86697 4431.0454 4641.21587 3101.569936 0 12732.68787 3524.242769 4857.984648 3144.493262 441.3201473 2.1 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA VAR_2010 441.3606244 441.3601362 441.3609316 671.6743173 670.6479531 672.2908983 21 16 5 303783.7502 371159.5052 357458.7836 296161.3075 283855.378 323906.7419 305250.9204 287705.7528 233765.7104 219355.9181 218475.2553 190027.5614 217458.7018 192630.4729 157674.271 174016.9659 169707.2467 137414.7303 123215.9486 144707.1013 156076.6221 137060.3262 133173.6401 441.3606244 0 0 NA NA NA NA NA VAR_2012 442.9808571 442.9806066 442.9809428 342.4524979 342.1044305 342.5281833 12 12 0 1174774.754 1036309.892 860959.7039 989604.3917 1009286.061 963376.3313 990765.3951 981241.87 475311.9552 490822.5546 503580.0848 173267.3855 185928.025 175716.0251 52999.83052 56401.19566 52187.46463 0 0 0 0 0 0 442.9808571 0 0 NA NA NA NA NA VAR_2014 443.2394236 443.2392774 443.2400861 720.3461354 715.5952103 720.728527 9 9 0 554781.4957 380942.629 315000.1167 337589.1432 260485.3724 319448.4461 279165.7502 305575.6009 111846.8333 129854.5636 104253.5886 41872.90054 35210.90213 34622.03571 19899.86714 3525.540779 6263.802909 9239.011338 6009.539519 16789.00818 8314.212901 0 7820.681926 443.2394236 0 0 NA NA NA NA NA @@ -1190,17 +1190,17 @@ VAR_2050 452.7364297 452.73635 452.7365827 371.7334362 371.2555426 372.3606747 12 12 0 258286.1728 246058.9404 182089.0085 227410.6987 231758.3859 221558.8169 209654.4515 202323.6503 92562.08879 124038.3872 102644.6408 45231.3422 56945.67767 35750.71007 22681.38864 24238.82693 18369.13867 1297.577489 0 0 0 1327.316444 0 452.7364297 0 0 NA NA NA NA NA VAR_2052 453.2381261 453.2377496 453.2383359 372.0969013 371.6613014 372.4220916 10 10 0 113816.0803 91576.09525 78472.43836 112896.7337 85022.99577 109302.7537 97625.13424 103391.3136 46824.13031 45286.92773 42073.65712 7733.191243 16622.31311 21054.59251 7081.651821 5684.522481 10862.46839 0 0 0 0 0 0 453.2381261 0 0 NA NA NA NA NA VAR_2057 454.2555222 454.2553065 454.2557124 442.3220597 442.1930387 442.9526416 11 11 0 223961.4976 146380.2027 100527.3793 164406.1371 148177.8895 157723.6622 146711.4846 169042.323 60880.26838 51341.09806 64167.33658 14126.83316 13222.06403 22410.56212 1463.640849 3903.316646 8293.993359 1608.735656 0 0 0 0 0 454.2555222 0 0 NA NA NA NA NA -VAR_2058 454.291934 454.2918197 454.2921191 680.6422666 680.2451022 680.9470061 17 17 0 6579450.731 4859167.288 3051263.968 4618831.66 4582813.768 4705466.713 4586302.587 4626007.52 1565350.304 1580887.705 1378411.561 537276.7573 550975.3143 501200.4115 233248.5713 213558.6135 194251.7232 23440.82371 16336.94917 4219.573032 0 18001.27203 19439.4679 454.291934 1.8622386546709 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA +VAR_2058 454.291934 454.2918197 454.2921191 680.6422666 680.2451022 680.9470061 17 17 0 6579450.731 4859167.288 3051263.968 4618831.66 4582813.768 4705466.713 4586302.587 4626007.52 1565350.304 1580887.705 1378411.561 537276.7573 550975.3143 501200.4115 233248.5713 213558.6135 194251.7232 23440.82371 16336.94917 4219.573032 0 18001.27203 19439.4679 454.291934 1.9 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA VAR_2060 454.3729132 454.3727824 454.3730415 708.2655826 706.9094808 708.8721121 10 10 0 670556.4319 640020.3309 511165.0942 449695.028 524129.907 535575.3547 461515.5579 560110.0582 270740.0866 242921.9663 269308.553 123480.3348 116594.4512 117285.4895 47316.7034 54832.95309 46040.17003 38893.01118 33428.46661 10336.68506 31350.31332 13321.79408 41107.54838 454.3729132 0 0 NA NA NA NA NA VAR_2061 454.3882061 454.3880608 454.3883343 750.7318676 748.05582 751.2811102 13 13 0 424976.6405 338994.0552 268932.5091 355525.8405 311379.392 363068.0677 388804.4307 364777.6815 167896.6878 191969.3771 175875.1434 146227.5593 96203.81031 119341.3262 106084.2584 113504.8436 101061.9678 93079.72863 76342.70426 65141.81801 53015.9057 44611.6581 76947.95385 454.3882061 0 0 NA NA NA NA NA VAR_2064 455.2951812 455.2943798 455.2955096 680.5768612 680.3677839 680.9470061 13 13 0 1333395.707 929382.9337 598327.3897 878908.9849 883084.8384 972063.0201 956997.6605 872853.0935 320996.624 307467.2062 304807.6067 101430.1518 120538.0271 108942.5534 43032.21796 37754.18321 39440.44213 0 0 0 3267.195267 0 0 455.2951812 0 0 NA NA NA NA NA -VAR_2065 455.3333725 455.3331467 455.3335662 831.9266802 831.4932431 832.5337396 14 14 0 699567.264 341023.0246 448648.7308 360975.7785 281347.3906 280512.0951 247864.3447 308788.7138 254455.284 236865.6941 201111.9164 177817.6285 143538.7391 167563.9593 47543.22715 61092.49057 46236.52414 0 0 0 0 0 2932.987334 455.3333725 2.06200567914666 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA +VAR_2065 455.3333725 455.3331467 455.3335662 831.9266802 831.4932431 832.5337396 14 14 0 699567.264 341023.0246 448648.7308 360975.7785 281347.3906 280512.0951 247864.3447 308788.7138 254455.284 236865.6941 201111.9164 177817.6285 143538.7391 167563.9593 47543.22715 61092.49057 46236.52414 0 0 0 0 0 2932.987334 455.3333725 2.1 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA VAR_2067 456.3310252 456.3309014 456.3312813 563.9568524 563.5051265 564.1142355 12 12 0 590838.468 539900.6472 371372.5516 411598.3099 445942.4196 403659.2147 454482.7227 426438.854 182883.6752 178732.7663 186596.7191 72362.09848 68419.97934 71326.3614 33980.62819 28789.14785 29272.98391 4477.490699 0 0 0 0 2632.579785 456.3310252 0 0 NA NA NA NA NA VAR_2068 456.7096842 456.7095603 456.7098355 53.0160154 52.39365149 53.07975586 9 9 0 392005.8015 304982.8914 462248.5168 324562.8206 418648.7015 481980.7311 327083.7081 366577.9561 113050.4471 145557.2221 150640.0061 23545.90036 36615.24365 10089.7628 4579.217308 0 0 0 0 0 3252.461768 0 1747.679022 456.7096842 0 0 NA NA NA NA NA VAR_2069 457.3490609 457.3488623 457.3492516 810.5626741 809.9493848 811.2451234 22 16 5 510851.7319 477264.4687 522641.3235 450761.005 407438.1984 501184.3467 488387.1164 384832.5723 344471.9874 262462.3217 300019.9686 303918.1811 307402.4161 209190.7782 267965.7174 265830.7835 308737.6032 273798.6642 238822.6342 207589.2387 291563.6029 263241.3413 261249.5268 457.3490609 0 0 NA NA NA NA NA VAR_2072 458.3467156 458.3465121 458.3470943 722.3468005 721.9469554 722.8843128 22 17 5 3366120.058 2461602.686 1848706.251 1816907.181 1779553.946 1837279.38 1797140.846 1874407.405 842316.5825 848471.4169 828784.2605 344488.001 316096.3257 316023.6288 173624.5001 203536.06 191707.3837 165894.0352 146826.4112 120238.616 111428.9316 103805.1119 150393.079 458.3467156 0 0 NA NA NA NA NA VAR_2073 458.3467224 458.3465152 458.3467913 586.91841 586.5907485 586.9998465 11 11 0 559127.315 421433.0347 287164.8193 347792.6534 334281.7955 377485.3233 356424.5447 345856.7227 153312.4606 143948.6532 139032.6313 49051.62768 43099.48461 50319.49525 5785.369554 10941.98796 11159.13348 0 0 0 0 0 0 458.3467224 0 0 NA NA NA NA NA -VAR_2078 459.2788732 459.2779312 459.2796908 329.8202819 329.2290157 330.045101 11 9 2 101615.8277 161168.5701 108939.7079 131335.2462 119905.1369 134590.4814 135939.4398 135633.9468 86643.92364 75420.41784 83370.82381 68459.09262 60160.65544 65265.95359 46124.2623 47760.67154 51011.0867 44034.18014 50743.66148 43284.83333 40250.6556 49171.11215 43419.488 459.2788732 2.4346863425461 459.2799914 PEG.10 Polyether NA [M+H]+ NA +VAR_2078 459.2788732 459.2779312 459.2796908 329.8202819 329.2290157 330.045101 11 9 2 101615.8277 161168.5701 108939.7079 131335.2462 119905.1369 134590.4814 135939.4398 135633.9468 86643.92364 75420.41784 83370.82381 68459.09262 60160.65544 65265.95359 46124.2623 47760.67154 51011.0867 44034.18014 50743.66148 43284.83333 40250.6556 49171.11215 43419.488 459.2788732 2.4 459.2799914 PEG.10 Polyether NA [M+H]+ NA VAR_2079 459.3499516 459.3495585 459.3501753 722.524084 721.8059259 723.0139485 14 13 0 819003.5146 585561.7557 437105.9115 380693.0119 415246.4501 431569.8072 408661.3266 443215.1649 203439.9841 176339.4494 194090.8647 65721.79865 92864.4852 50229.03105 38851.22214 32267.83123 38128.60936 33142.55126 23973.18274 22623.28418 35712.04367 14051.56469 42369.02446 459.3499516 0 0 NA NA NA NA NA VAR_2080 460.2379915 460.2376635 460.2381659 329.3391598 329.1734865 329.9164925 11 11 0 88592.256 63648.19357 73343.66814 65924.89841 66356.55267 78900.78652 78276.47589 80331.62158 50533.63808 51849.26909 54008.53238 41496.91534 34213.44355 36632.42801 28570.84592 28773.00932 24816.40238 16999.60086 20838.91754 12970.36584 18387.54659 14853.80333 21822.61699 460.2379915 0 0 NA NA NA NA NA VAR_2082 460.2811563 460.2801516 460.2815688 653.3421742 653.2085421 653.5518999 12 12 0 586076.1561 430701.7339 245117.3563 338882.8762 357587.1147 389775.8494 361456.8022 327377.6518 138223.4735 136351.3836 139483.8944 40691.35421 66756.32952 47534.86504 8634.364559 7569.470565 11618.95676 0 0 0 0 0 0 460.2811563 0 0 NA NA NA NA NA @@ -1209,7 +1209,7 @@ VAR_2089 462.9644995 462.9644131 462.9647573 55.76303873 55.69125343 56.16083091 11 11 0 556151.193 628420.2144 371989.2546 498810.105 534485.2522 542720.9349 526038.1555 510295.4072 213484.4855 171867.2916 193772.8952 76955.70279 80128.93735 63679.03686 29061.74021 42966.96791 35351.18205 0 0 0 0 0 0 462.9644995 0 0 NA NA NA NA NA VAR_2090 463.1054419 463.1051685 463.1055441 254.6362915 254.3853274 254.9731768 11 11 0 369660.6421 318259.4381 213762.5786 349766.9349 337898.3329 348962.0586 349502.0286 366456.5014 178050.7457 160374.4629 146592.1692 55217.16593 64131.72247 41577.09418 17394.0742 17789.31618 21375.0088 0 0 0 0 0 0 463.1054419 0 0 NA NA NA NA NA VAR_2092 463.2318008 463.2315907 463.2327 566.2209686 565.8642274 566.3596236 14 14 0 821430.2733 602149.7043 525526.6645 571471.0273 497570.0911 531386.8481 515277.4273 538978.3694 235799.7966 218338.6977 222341.6916 84027.68198 76277.96862 86638.45925 14830.097 18162.43711 15196.07166 0 4099.007258 0 0 0 2259.936038 463.2318008 0 0 NA NA NA NA NA -VAR_2093 463.3020178 463.3019133 463.3022228 722.3264883 722.041113 723.0329392 9 9 0 476221.5613 357239.923 264707.8781 291892.9389 282272.5508 243595.5112 267090.1362 265053.5819 104578.6922 98533.73203 97161.30569 43568.09356 50643.93774 46390.55128 28818.48343 20038.9545 17044.63538 24493.36942 2861.960177 24689.75126 7444.683202 0 28114.58486 463.3020178 2.14460538013223 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA +VAR_2093 463.3020178 463.3019133 463.3022228 722.3264883 722.041113 723.0329392 9 9 0 476221.5613 357239.923 264707.8781 291892.9389 282272.5508 243595.5112 267090.1362 265053.5819 104578.6922 98533.73203 97161.30569 43568.09356 50643.93774 46390.55128 28818.48343 20038.9545 17044.63538 24493.36942 2861.960177 24689.75126 7444.683202 0 28114.58486 463.3020178 2.1 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA VAR_2094 464.190569 464.1903714 464.190673 422.4748321 421.9521523 435.1720619 25 17 0 747817.1538 1039509.337 747193.0231 959092.4554 740958.3243 898559.5909 888770.3758 878651.1073 379522.7348 416990.1456 406502.3203 197621.5265 176398.2344 141617.6682 98768.39926 89743.78386 55058.64531 0 0 0 0 0 0 464.190569 0 0 NA NA NA NA NA VAR_2095 464.2819063 464.2817601 464.2824158 497.7612182 497.5621464 498.1785287 9 9 0 325291.6256 249994.9914 168059.034 164613.4153 177709.3741 185496.4372 172634.5944 160872.5592 57230.77623 70257.43876 73520.03613 21470.61828 20497.27027 19999.49971 0 0 0 0 0 1914.327271 0 0 0 464.2819063 0 0 NA NA NA NA NA VAR_2097 465.1938897 465.193678 465.1940571 422.0265948 421.5078888 422.518165 9 9 0 186135.3618 163496.6476 145363.8232 191605.7419 139259.8922 213823.8434 204447.5058 160528.6001 103815.1797 93440.81347 100851.113 24531.01964 42280.35698 35759.25175 18391.50456 20442.86886 9858.669226 0 0 0 0 0 0 465.1938897 0 0 NA NA NA NA NA @@ -1275,7 +1275,7 @@ VAR_2195 495.32661 495.3263993 495.3269537 642.2891398 641.9055614 642.5039819 17 17 0 13896031.22 9889749.68 7131578.207 8332290.596 8410095.885 8566906.786 8725150.568 8256389.442 3387867.155 3399116.883 3181317.976 1098836.215 986986.6241 1006876.653 252684.807 252776.0558 253704.0673 2972.569361 0 3199.091014 0 0 0 495.32661 0 0 NA NA NA NA NA VAR_2197 496.3299124 496.3297688 496.3300289 642.1722453 641.819301 642.4739505 9 9 0 1437125.779 1001294.971 688905.273 783499.786 721623.3655 864456.1345 780224.0551 815821.7867 336006.326 330146.2064 277539.5117 74728.09209 68301.80414 75722.12826 18680.56089 19402.77266 29376.56121 0 0 0 0 0 0 496.3299124 0 0 NA NA NA NA NA VAR_2198 496.3388517 496.338694 496.3390682 695.1990225 690.1797145 695.7300438 24 17 6 1570240269 1178593279 699720733.9 1045573002 1058941402 1084203520 1076424450 1075868487 341175234.7 310844136.1 333794458.3 85051449.57 93572825.73 85682719.56 32471080.14 30831879.69 32173288.95 1652195.936 547048.5977 879944.1033 1397337.532 2044883.637 463462.5667 496.3388517 0 0 NA NA NA NA NA -VAR_2202 497.2348418 497.2345528 497.2352617 545.3587005 543.313323 548.0312332 17 14 1 166428.2513 210122.3256 226128.3115 213761.654 183419.9046 159784.1742 192386.7959 150259.1318 141815.8575 131253.7815 161897.0547 79305.96408 125813.224 94293.13741 94403.14682 112135.7314 80652.27345 97345.59351 88484.30873 93778.70138 90584.93935 100285.2827 87085.64465 497.2348418 2.07668472358447 497.2358744 PEG.10 Polyether NA [M+K]+ NA +VAR_2202 497.2348418 497.2345528 497.2352617 545.3587005 543.313323 548.0312332 17 14 1 166428.2513 210122.3256 226128.3115 213761.654 183419.9046 159784.1742 192386.7959 150259.1318 141815.8575 131253.7815 161897.0547 79305.96408 125813.224 94293.13741 94403.14682 112135.7314 80652.27345 97345.59351 88484.30873 93778.70138 90584.93935 100285.2827 87085.64465 497.2348418 2.1 497.2358744 PEG.10 Polyether NA [M+K]+ NA VAR_2203 497.3421411 497.3418228 497.3424222 695.2071183 693.1616477 695.570202 20 17 3 419753091.9 312597400 187371319.7 278408752.1 283782895.6 291832366.6 287114026.4 285343303.2 89414219.75 82197548.23 94094513.05 22244407.78 21747261.83 22576793.52 8173109.24 7872994.386 8282536.286 404779.9502 120949.16 133109.7995 430947.9523 312052.4762 83684.48585 497.3421411 0 0 NA NA NA NA NA VAR_2206 498.3452392 498.3446803 498.3461738 695.1723766 694.9013241 695.6070015 17 17 0 51802955.22 39018697.47 21823440.54 33034031.27 36518321.23 33776008.46 35372309.24 35265175.03 10530919.01 9296755.378 10408377.16 2206195.375 2186140.194 2262396.232 792480.7133 687846.7928 769198.5564 21849.13756 0 3468.968527 20079.94891 23890.1836 0 498.3452392 0 0 NA NA NA NA NA VAR_2208 499.3464485 499.3449599 499.3478862 695.2256684 694.9556939 695.570202 13 13 0 4569284.17 3122837.681 1928407.574 2605185.586 3040308.549 3195343.075 2823613.334 2680475.815 852036.1519 858468.0708 877336.58 207712.9591 196704.2853 217571.451 77648.46811 65780.77027 88791.66954 0 0 0 0 0 0 499.3464485 0 0 NA NA NA NA NA @@ -1381,7 +1381,7 @@ VAR_2369 546.6129316 546.6127055 546.6130885 47.63473053 47.09213585 48.09798395 14 14 0 3063057.67 3202328.392 2800723.069 2750223.782 3207202.228 3153073.947 2783863.468 2808646.176 2027557.145 2065100.986 2299400.197 1286923.836 1202047.052 1313829.655 698169.0352 775429.2465 732965.4473 0 0 0 0 0 0 546.6129316 0 0 NA NA NA NA NA VAR_2370 547.3554569 547.3552737 547.3555979 788.4057522 786.3281221 790.979024 17 17 0 18864770.24 12284676.05 5969584.116 10838583.13 10122767.35 10546723.07 11356751.51 11751613.61 2906509.485 2682469.146 2767035.118 1020343.564 1061169.704 947393.5099 346442.6778 343153.216 265839.5564 0 0 4721.833817 0 0 0 547.3554569 0 0 NA NA NA NA NA VAR_2371 547.3579027 547.3577393 547.3582346 687.2169264 686.8758295 687.7111809 16 16 0 11053119.38 7829430.803 4876267.352 6972340.079 6538249.513 6849687.446 7282672.351 6550627.575 2436344.616 2345491.9 2412152.393 747610.2984 789627.0837 787597.0745 165853.9599 211434.374 196219.9593 30863.02409 0 0 10390.02508 9470.364913 3012.020671 547.3579027 0 0 NA NA NA NA NA -VAR_2372 547.4025665 547.4022306 547.4029935 718.8088094 718.2937934 719.1106631 19 17 2 433105.425 366260.6159 292681.3197 275335.223 266732.0471 284250.7815 271819.0321 315314.6712 164053.3505 145425.687 187163.319 135777.4019 125263.9777 136252.1142 117830.4008 109580.0762 104127.7048 111009.3104 103781.5369 69614.55492 81958.61744 55488.0763 125804.3392 547.4025665 0.222688031551273 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA +VAR_2372 547.4025665 547.4022306 547.4029935 718.8088094 718.2937934 719.1106631 19 17 2 433105.425 366260.6159 292681.3197 275335.223 266732.0471 284250.7815 271819.0321 315314.6712 164053.3505 145425.687 187163.319 135777.4019 125263.9777 136252.1142 117830.4008 109580.0762 104127.7048 111009.3104 103781.5369 69614.55492 81958.61744 55488.0763 125804.3392 547.4025665 0.2 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA VAR_2373 548.2738639 548.2737215 548.2740967 648.3666354 648.1193045 648.4773183 10 10 0 947521.2225 720643.4418 480228.3909 579025.5138 581849.8644 570544.9791 620046.0352 512103.4219 226690.7427 212176.3092 230890.5925 69981.48638 52632.41174 70346.25198 6100.734848 9251.895198 19042.93302 0 0 3327.062564 0 0 2854.977353 548.2738639 0 0 NA NA NA NA NA VAR_2374 548.3337029 548.3336008 548.3344327 687.1003646 686.6617277 687.454179 10 10 0 1708132.996 395211.8531 188790.0268 450917.2982 495411.6072 571927.5615 591480.0496 570511.4869 188528.9 200900.257 213030.27 64911.7328 45814.95392 53720.56365 0 0 3004.352885 0 0 0 0 0 0 548.3337029 0 0 NA NA NA NA NA VAR_2375 548.3586826 548.3585081 548.3588452 787.7691378 786.3281221 789.8264536 12 12 0 2235423.339 1425413.983 711568.3127 1351153.39 1152126.166 1211135.74 1320147.415 1439888.496 301760.589 212639.3275 324566.5877 81201.46128 91838.42624 66810.40288 16314.38999 14289.28174 3772.121233 3450.968549 0 0 0 0 0 548.3586826 0 0 NA NA NA NA NA @@ -1457,7 +1457,7 @@ VAR_2489 594.3519497 594.3517126 594.3522603 712.2789083 712.0111517 712.4717566 9 9 0 806658.4879 726243.0918 431852.3648 586407.4797 739680.443 531979.2542 790255.1796 525980.1167 162921.2489 148390.3368 191649.2599 37272.26071 43485.77797 25918.7541 3259.221375 0 0 0 0 0 3540.394218 0 0 594.3519497 0 0 NA NA NA NA NA VAR_2490 594.3756219 594.3752723 594.3758895 736.72315 723.8692653 738.0621681 16 14 2 2291093.381 2018450.133 1082308.837 1483451.089 1629682.613 1752372.72 1889553.865 1735796.299 558340.4818 643838.9526 631943.1616 151300.9038 130915.8623 124358.2404 14758.99848 35201.59215 16391.85577 226756.125 23609.32965 98134.76084 234836.6631 299918.6559 0 594.3756219 0 0 NA NA NA NA NA VAR_2492 595.3480399 595.3463664 595.3483522 429.7779274 429.5973489 430.3255998 12 11 0 350954.8482 394231.6992 259482.6786 294167.7268 303883.5466 305242.6561 313113.3877 287794.4731 146554.1476 143266.6303 131643.0257 58301.21667 56184.814 64516.43431 24868.03062 21622.93391 25948.86456 0 0 1496.928423 0 0 0 595.3480399 0 0 NA NA NA NA NA -VAR_2493 595.3789423 595.3785394 595.3791841 736.5142213 735.8023769 737.3027591 11 11 0 659060.2088 555298.7078 262964.5461 454983.4979 491863.8346 500822.7882 556678.7795 514651.5042 145039.8724 135735.8169 166404.7939 23281.16133 13241.01193 25711.22226 7850.086896 9291.600412 7500.678885 25962.41288 0 9353.393941 35876.42838 37779.65278 3324.296318 595.3789423 4.55860932789326 595.3816564 "Triton X-101.8" Detergent NA [M+Na]+ NA +VAR_2493 595.3789423 595.3785394 595.3791841 736.5142213 735.8023769 737.3027591 11 11 0 659060.2088 555298.7078 262964.5461 454983.4979 491863.8346 500822.7882 556678.7795 514651.5042 145039.8724 135735.8169 166404.7939 23281.16133 13241.01193 25711.22226 7850.086896 9291.600412 7500.678885 25962.41288 0 9353.393941 35876.42838 37779.65278 3324.296318 595.3789423 4.6 595.3816564 "Triton X-101.8" Detergent NA [M+Na]+ NA VAR_2494 596.288804 596.2885831 596.2889586 357.556546 356.9999616 358.2476202 11 11 0 285463.0856 245729.3011 192512.292 257167.9345 268663.8719 267465.5866 314401.8197 221360.4749 121528.6348 142544.6982 121877.7131 65114.6974 60947.3261 59386.89426 22244.44978 27024.79697 17926.71498 2672.835333 0 0 0 0 0 596.288804 0 0 NA NA NA NA NA VAR_2495 596.6232016 596.6229416 596.6237146 357.469839 357.1784718 357.9037018 12 12 0 315180.9426 291854.7417 187146.8242 254131.6752 260664.6806 250531.9962 228864.1325 254443.264 100493.6556 120904.7263 145302.4674 54607.845 64380.94201 54268.31724 31660.4256 31721.36439 16091.31541 0 0 0 0 0 0 596.6232016 0 0 NA NA NA NA NA VAR_2497 598.2639687 598.2637035 598.2643968 695.3753166 694.9004015 696.1946118 17 17 0 2558582.233 1906260.759 1311706.448 2183426.322 1914694.826 2120270.769 2127549.705 2339070.738 945121.1089 825246.4144 1038133.431 422951.9832 365483.3204 328439.9002 142036.6341 143150.8072 147555.5728 0 0 0 3966.17584 0 0 598.2639687 0 0 NA NA NA NA NA
--- 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 @@ -1,10 +1,10 @@ name namecustom mz mzmin mzmax rt rtmin rtmax npeaks sample blanc NbPool X.Pool0 X.PoolNon0 Mean_blanc Mean_Other fold_Other_VS_blanc norm.b1 norm.b2 norm.b3 norm.b4 CV.samp CV.pool CV.ind sample_mean sample_sd sample_CV pool_mean pool_sd pool_CV poolCV_over_sampleCV _MESURED_MONOISOTOPIC_MASS_ _PPM_ERROR_ _COMPUTED_MONOISOTOPIC_MASS_ _ANNOTATION_NAME_ _ANNOTATION_TYPE_ _ANNOTATION_IN_NEG_MODE_ _ANNOTATION_IN_POS_MODE_ _ANNOTATION_FORMULA_ -M45T38 M44.9981T0.63 44.9981010714674 44.9976804761414 44.9984569216727 0.634833333333333 0.308666666666667 0.668483333333333 494 450 4 0 0 100 372.125 106302.726872247 285.664029216652 0 0 0 0 0.387595943667356 0.0582029852286417 1 106302.726872247 41202.5057364617 0.387595943667356 106302.726872247 6187.1360419097 0.0582029852286417 0.150164072095122 44.9981010714674 2.27787390043874 44.9982036 "Formic acid" unknown [M-H]- NA NA -M45T427 M44.9981T7.12 44.9981024029652 44.9978232239459 44.9985756743207 7.11828333333333 6.87948333333333 7.25576666666667 433 421 1 0 0 100 39.5 5330.86343612335 134.958568003123 1 1 1 1 0.486770821402075 0.0755019920383209 1 5067.71589705261 2466.81622984065 0.486770821402075 5307.8799418585 400.755509110564 0.0755019920383209 0.15510788387202 44.9981024029652 2.24898372588555 44.9982036 "Formic acid" unknown [M-H]- NA NA -M45T909 M44.9981T15.14 44.998112256197 44.9974528882205 44.9984883944837 15.1422833333333 14.6795666666667 15.45055 449 425 0 0 0 100 0 5702.70484581498 Inf 1 1 1 1 0.53981872056282 0.0676576374883456 1 5685.11872119033 3068.9335143207 0.53981872056282 5691.48339870913 385.072320560799 0.0676576374883456 0.125333996230818 44.998112256197 2.02897400406895 44.9982036 "Formic acid" unknown [M-H]- NA NA +M45T38 M44.9981T0.63 44.9981010714674 44.9976804761414 44.9984569216727 0.634833333333333 0.308666666666667 0.668483333333333 494 450 4 0 0 100 372.125 106302.726872247 285.664029216652 0 0 0 0 0.387595943667356 0.0582029852286417 1 106302.726872247 41202.5057364617 0.387595943667356 106302.726872247 6187.1360419097 0.0582029852286417 0.150164072095122 44.9981010714674 2.3 44.9982036 "Formic acid" unknown [M-H]- NA NA +M45T427 M44.9981T7.12 44.9981024029652 44.9978232239459 44.9985756743207 7.11828333333333 6.87948333333333 7.25576666666667 433 421 1 0 0 100 39.5 5330.86343612335 134.958568003123 1 1 1 1 0.486770821402075 0.0755019920383209 1 5067.71589705261 2466.81622984065 0.486770821402075 5307.8799418585 400.755509110564 0.0755019920383209 0.15510788387202 44.9981024029652 2.2 44.9982036 "Formic acid" unknown [M-H]- NA NA +M45T909 M44.9981T15.14 44.998112256197 44.9974528882205 44.9984883944837 15.1422833333333 14.6795666666667 15.45055 449 425 0 0 0 100 0 5702.70484581498 Inf 1 1 1 1 0.53981872056282 0.0676576374883456 1 5685.11872119033 3068.9335143207 0.53981872056282 5691.48339870913 385.072320560799 0.0676576374883456 0.125333996230818 44.998112256197 2.0 44.9982036 "Formic acid" unknown [M-H]- NA NA M57T59 M57.0345T0.98 57.034452592233 57.0341895154699 57.0349020897492 0.97715 0.891466666666667 1.0799 356 353 0 2 4 96 0 11698.3942731278 Inf 1 0 0 0 0.870673331712721 0.280007916504815 1 12816.0067554922 11158.5553010572 0.870673331712721 11623.434773665 3254.65375360354 0.280007916504815 0.321599279897554 57.034452592233 0 0 NA NA NA NA NA -M59T39 M59.0137T0.65 59.0137157156687 59.0135105287772 59.0139254556355 0.651733333333333 0.582795008635214 0.702561675301881 405 404 0 0 0 100 0 104954.370044053 Inf 1 1 1 1 0.682371665277953 0.0561292163222426 1 113379.85923403 77367.2033545047 0.682371665277953 104631.322662158 5872.87414378662 0.0561292163222426 0.0822560771180019 59.0137157156687 2.33674491307088 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA -M59T47 M59.0137T0.79 59.0137129234658 59.0134415820214 59.0139307039268 0.787416666666667 0.737789375508069 0.805966666666667 404 404 0 1 2 98 0 86687.6563876652 Inf 1 1 0 0 0.699295472836914 0.203036202545209 1 94711.9005025219 66231.6032451938 0.699295472836914 86638.2036142797 17590.691857182 0.203036202545209 0.290343939624732 59.0137129234658 2.38419162309737 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +M59T39 M59.0137T0.65 59.0137157156687 59.0135105287772 59.0139254556355 0.651733333333333 0.582795008635214 0.702561675301881 405 404 0 0 0 100 0 104954.370044053 Inf 1 1 1 1 0.682371665277953 0.0561292163222426 1 113379.85923403 77367.2033545047 0.682371665277953 104631.322662158 5872.87414378662 0.0561292163222426 0.0822560771180019 59.0137157156687 2.3 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA +M59T47 M59.0137T0.79 59.0137129234658 59.0134415820214 59.0139307039268 0.787416666666667 0.737789375508069 0.805966666666667 404 404 0 1 2 98 0 86687.6563876652 Inf 1 1 0 0 0.699295472836914 0.203036202545209 1 94711.9005025219 66231.6032451938 0.699295472836914 86638.2036142797 17590.691857182 0.203036202545209 0.290343939624732 59.0137129234658 2.4 59.0138536 "Acetic Acid" Solvent [M-H]- NA NA M62T62 M61.9882T1.03 61.9882231262141 61.9879375365369 61.9886153953783 1.02705 0.771633333333333 1.24938333333333 572 391 0 0 0 100 0 5964.59471365639 Inf 1 1 1 0 0.772869775235845 0.114595417144577 1 5731.41979586296 4429.64112941088 0.772869775235845 5952.9251522387 682.17794105124 0.114595417144577 0.148272607904233 61.9882231262141 0 0 NA NA NA NA NA M71T38 M71.0137T0.64 71.0137007829942 71.0134767633343 71.0139365242841 0.635183333333333 0.565695008635214 0.702561675301881 389 388 0 0 0 100 0 144096.834801762 Inf 1 0 1 1 0.73936154758788 0.0415654336080057 1 135114.575760127 99898.5218356878 0.73936154758788 144256.931636383 5996.1019144267 0.0415654336080057 0.056218008285135 71.0137007829942 0 0 NA NA NA NA NA M71T47 M71.0137T0.79 71.0136946160437 71.0134130011465 71.0138774244458 0.787325 0.737789375508069 0.8048 402 402 0 0 0 100 0 123655.279735683 Inf 1 1 1 1 0.614164506961179 0.104164502024361 1 135047.510129742 82941.3874751677 0.614164506961179 123151.266583372 12827.9903573262 0.104164502024361 0.16960358477854 71.0136946160437 0 0 NA NA NA NA NA @@ -13,10 +13,10 @@ M74T38 M74.0246T0.63 74.0246025925501 74.0242920142509 74.0248185799775 0.633733333333333 0.548578341968547 0.668833333333333 285 284 0 3 6 94 0 6891.77753303965 Inf 0 0 0 0 1.57395772623963 0.298649782864237 1 6891.77753303965 10847.3664956525 1.57395772623963 6891.77753303965 2058.22786379092 0.298649782864237 0.189744475271102 74.0246025925501 0 0 NA NA NA NA NA M75T40 M75.0086T0.67 75.0086106690331 75.0083544778621 75.008825042016 0.667366666666667 0.582795008635214 0.805983333333333 444 441 0 0 0 100 0 576383.577092511 Inf 0 1 0 0 0.730355780018836 0.0740754805598535 1 603608.187257069 440848.728429893 0.730355780018836 576072.10325935 42672.8178860619 0.0740754805598535 0.101423830120086 75.0086106690331 0 0 NA NA NA NA NA M79T51 M78.9187T0.86 78.9187053591132 78.9183587905889 78.9189906456692 0.857283333333333 0.703283333333333 0.942933333333333 441 408 0 0 0 100 0 3257.0704845815 Inf 1 0 1 0 0.702762773040126 0.0782779674946176 1 3331.91859964959 2341.54835463372 0.702762773040126 3246.8984923715 254.160614644179 0.0782779674946176 0.111386047322897 78.9187053591132 0 0 NA NA NA NA NA -M79T44 M78.9589T0.74 78.9589162539509 78.958658059076 78.9592059649114 0.736333333333333 0.532558933231565 0.874333333333333 511 453 0 0 0 100 0 873586.887665198 Inf 0 0 0 0 0.415729927628134 0.0886754236366915 1 873586.887665198 363176.21358594 0.415729927628134 873586.887665198 77465.6873471703 0.0886754236366915 0.213300553420851 78.9589162539509 1.77687342552627 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA -M80T817 M79.9573T13.62 79.9572959941509 79.9565981559525 79.9575533991381 13.6200333333333 13.17385 13.7905166666667 475 449 0 0 0 100 0 14622.1101321586 Inf 1 1 0 0 0.685650554652289 0.054266799917554 1 15095.4756991319 10350.22128585 0.685650554652289 14627.5464051183 793.790134051292 0.054266799917554 0.0791464391727562 79.9572959941509 0.870464654095999 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA -M80T78 M79.9572T1.3 79.9572310694573 79.9569850046981 79.9574617009428 1.30048333333333 1.11356666666667 1.47308333333333 547 450 0 0 0 100 0 31620.9140969163 Inf 1 0 0 0 0.425702882921209 0.079479518961422 1 31081.9971266684 13231.6957837715 0.425702882921209 31612.6716158092 2512.55993310992 0.079479518961422 0.186701857445801 79.9572310694573 1.68214929658035 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA -M80T908 M79.9573T15.14 79.9572880455522 79.9564866802331 79.9575985885683 15.1415416666667 14.9874833333333 15.34665 422 414 0 0 0 100 0 34555.3898678414 Inf 1 0 1 0 0.794718073643283 0.0313134038483537 1 34111.6137676144 27109.1159822622 0.794718073643283 34517.571674313 1080.86266170226 0.0313134038483537 0.0394019022428941 79.9572880455522 0.970518159092524 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M79T44 M78.9589T0.74 78.9589162539509 78.958658059076 78.9592059649114 0.736333333333333 0.532558933231565 0.874333333333333 511 453 0 0 0 100 0 873586.887665198 Inf 0 0 0 0 0.415729927628134 0.0886754236366915 1 873586.887665198 363176.21358594 0.415729927628134 873586.887665198 77465.6873471703 0.0886754236366915 0.213300553420851 78.9589162539509 1.8 78.9590566 "Phosphoric acid" unknown [M-H3O]- NA NA +M80T817 M79.9573T13.62 79.9572959941509 79.9565981559525 79.9575533991381 13.6200333333333 13.17385 13.7905166666667 475 449 0 0 0 100 0 14622.1101321586 Inf 1 1 0 0 0.685650554652289 0.054266799917554 1 15095.4756991319 10350.22128585 0.685650554652289 14627.5464051183 793.790134051292 0.054266799917554 0.0791464391727562 79.9572959941509 0.9 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M80T78 M79.9572T1.3 79.9572310694573 79.9569850046981 79.9574617009428 1.30048333333333 1.11356666666667 1.47308333333333 547 450 0 0 0 100 0 31620.9140969163 Inf 1 0 0 0 0.425702882921209 0.079479518961422 1 31081.9971266684 13231.6957837715 0.425702882921209 31612.6716158092 2512.55993310992 0.079479518961422 0.186701857445801 79.9572310694573 1.7 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA +M80T908 M79.9573T15.14 79.9572880455522 79.9564866802331 79.9575985885683 15.1415416666667 14.9874833333333 15.34665 422 414 0 0 0 100 0 34555.3898678414 Inf 1 0 1 0 0.794718073643283 0.0313134038483537 1 34111.6137676144 27109.1159822622 0.794718073643283 34517.571674313 1080.86266170226 0.0313134038483537 0.0394019022428941 79.9572880455522 1.0 79.9573656 "Sulphuric acid" unknown [M-H2O]- NA NA M81T51 M80.9167T0.86 80.9166655796872 80.9162012419823 80.9169779985661 0.857333333333333 0.703283333333333 1.12978333333333 455 418 0 0 0 100 0 3522.29074889868 Inf 0 0 0 0 0.808490445727329 0.0665747407877885 1 3522.29074889868 2847.73841755834 0.808490445727329 3522.29074889868 234.495593587155 0.0665747407877885 0.0823444991089498 80.9166655796872 0 0 NA NA NA NA NA M81T818 M80.9651T13.64 80.9651104476057 80.964302355373 80.9655283333292 13.637225 13.2948166666667 13.7583333333333 572 448 0 0 0 100 0 10738.9603524229 Inf 1 1 0 0 0.691993662062837 0.0534216462952799 1 10987.5570262524 7603.31982372063 0.691993662062837 10716.3341308416 572.484211519858 0.0534216462952799 0.0771996178924959 80.9651104476057 0 0 NA NA NA NA NA M81T909 M80.9651T15.14 80.9651013882625 80.9642228343245 80.9654565421367 15.1421166666667 14.8836333333333 15.6884333333333 483 436 0 0 0 100 0 12698.6960352423 Inf 0 0 0 0 0.904559214532039 0.0593796110208921 1 12698.6960352423 11486.7225112199 0.904559214532039 12698.6960352423 754.043631045233 0.0593796110208921 0.0656448025369034 80.9651013882625 0 0 NA NA NA NA NA @@ -36,7 +36,7 @@ M93T378 M93.0345T6.3 93.0345431859462 93.0341562934277 93.035294749241 6.29758333333333 6.19486666666667 6.38321666666667 286 286 0 1 2 98 0 4137.83039647577 Inf 0 1 1 0 1.05539010829955 0.167895508809624 1 4027.04794124175 4250.1065628346 1.05539010829955 4123.44611871134 692.308084150111 0.167895508809624 0.159083837804903 93.0345431859462 0 0 NA NA NA NA NA M94T683 M94.0379T11.38 94.0379172370326 94.0364722924149 94.0383281228632 11.3775 11.0349666666667 11.9261333333333 527 427 0 0 0 100 0 7089.88546255507 Inf 0 0 0 0 0.918981971186115 0.0926654379517354 1 7089.88546255507 6515.47691786264 0.918981971186115 7089.88546255507 656.987341415307 0.0926654379517354 0.100834881267729 94.0379172370326 0 0 NA NA NA NA NA M95T54 M94.925T0.89 94.9249599715485 94.9243712018686 94.925194686606 0.891809943877103 0.65195 1.04474500863521 529 415 0 0 0 100 0 6770.58810572687 Inf 0 0 0 0 0.716637872757035 0.0760281793823528 1 6770.58810572687 4852.05985740219 0.716637872757035 6770.58810572687 514.755487026227 0.0760281793823528 0.10609009413619 94.9249599715485 0 0 NA NA NA NA NA -M95T55 M94.9807T0.91 94.9807499641041 94.9800432439608 94.9813271355568 0.908583333333333 0.616583333333333 1.26623333333333 662 450 0 0 0 100 0 17034.1497797357 Inf 0 0 0 0 0.642119491133346 0.0544717978732427 1 17034.1497797357 10937.9595884531 0.642119491133346 17034.1497797357 927.880763744303 0.0544717978732427 0.0848312481172305 94.9807499641041 0.953877496589996 94.9808406 Methanesulfonate unknown [M-H]- NA NA +M95T55 M94.9807T0.91 94.9807499641041 94.9800432439608 94.9813271355568 0.908583333333333 0.616583333333333 1.26623333333333 662 450 0 0 0 100 0 17034.1497797357 Inf 0 0 0 0 0.642119491133346 0.0544717978732427 1 17034.1497797357 10937.9595884531 0.642119491133346 17034.1497797357 927.880763744303 0.0544717978732427 0.0848312481172305 94.9807499641041 1.0 94.9808406 Methanesulfonate unknown [M-H]- NA NA M95T655 M95.0138T10.91 95.0138235296212 95.0128347850341 95.0142620215904 10.91495 10.7609 11.1218333333333 444 369 0 3 6 94 0 2439.57709251101 Inf 0 0 0 1 0.955522769822528 0.286958315419122 1 2675.59919244564 2556.59595130058 0.955522769822528 2440.51561935224 700.326250883375 0.286958315419122 0.300315517831584 95.0138235296212 0 0 NA NA NA NA NA M97T508 M96.9601T8.47 96.9600605566796 96.9594831481193 96.9605513043504 8.4704 8.35018333333333 8.70988333333333 375 370 0 0 0 100 0 4573.63656387665 Inf 0 0 0 0 0.67075675481543 0.069355071692201 1 4573.63656387665 3067.7976192911 0.67075675481543 4573.63656387665 317.204891781737 0.069355071692201 0.103398245629722 96.9600605566796 0 0 NA NA NA NA NA M97T77_1 M96.96T1.29_1 96.9600063916444 96.9597618415465 96.9601897646398 1.28500833333333 1.11383333333333 1.45603333333333 528 448 0 0 0 100 0 2204833.89427313 Inf 1 0 0 1 0.339232951108649 0.0466971667095359 1 2126301.33171641 721311.475704407 0.339232951108649 2203460.71609906 102895.372397591 0.0466971667095359 0.137655161613648 96.9600063916444 0 0 NA NA NA NA NA @@ -145,7 +145,7 @@ M125T785 M125.0972T13.09 125.097165060709 125.096157913249 125.097708815645 13.0883166666667 13.0202950086352 13.2754833333333 471 453 10 0 0 100 1298.5625 55848.4581497797 43.007909245631 0 0 0 0 0.589535999908679 0.0687207636913918 1 55848.4581497797 32924.6766186884 0.589535999908679 55848.4581497797 3837.94869503959 0.0687207636913918 0.116567544139861 125.097165060709 0 0 NA NA NA NA NA M126T51 M125.9942T0.86 125.994159276515 125.992872343 125.995654872737 0.85735 0.703283333333333 1.11356666666667 518 411 0 0 0 100 0 4024.97136563877 Inf 1 1 1 1 0.601609025333883 0.0626602026761277 1 4231.48423765707 2545.69910793256 0.601609025333883 4024.21329439407 252.1580206387 0.0626602026761277 0.104154359455216 125.994159276515 0 0 NA NA NA NA NA M126T50 M126.0196T0.84 126.019639568209 126.017387018667 126.020168174607 0.838916666666667 0.686516666666667 1.01021666666667 455 449 0 0 0 100 0 14206.1740088106 Inf 1 1 1 1 0.414622989782006 0.0527553681888734 1 13874.0532202279 5752.50142656555 0.414622989782006 14166.5144811416 747.359687405633 0.0527553681888734 0.127236958608133 126.019639568209 0 0 NA NA NA NA NA -M127T70 M126.9049T1.16 126.904905319881 126.904556344875 126.905293082861 1.16411666666667 1.07846666666667 1.3534 423 420 0 0 0 100 0 4332.82599118943 Inf 0 0 0 0 0.714242183125826 0.121905011843853 1 4332.82599118943 3094.68709505146 0.714242183125826 4332.82599118943 528.193203773302 0.121905011843853 0.170677418281773 126.904905319881 0.947953900574352 126.9050256 "Iodine anion (Iodide)" unknown [M]- NA NA +M127T70 M126.9049T1.16 126.904905319881 126.904556344875 126.905293082861 1.16411666666667 1.07846666666667 1.3534 423 420 0 0 0 100 0 4332.82599118943 Inf 0 0 0 0 0.714242183125826 0.121905011843853 1 4332.82599118943 3094.68709505146 0.714242183125826 4332.82599118943 528.193203773302 0.121905011843853 0.170677418281773 126.904905319881 0.9 126.9050256 "Iodine anion (Iodide)" unknown [M]- NA NA M127T52 M126.9872T0.87 126.987197831375 126.986666125129 126.988479093235 0.87245 0.70155 1.11256666666667 583 445 0 0 0 100 0 6992.06167400881 Inf 1 1 0 1 0.504829411253171 0.0567739311109594 1 7308.45308005039 3689.52206557326 0.504829411253171 6978.54872094869 396.199644337615 0.0567739311109594 0.112461615439611 126.987197831375 0 0 NA NA NA NA NA M127T424 M127.0401T7.07 127.040071736318 127.039489436963 127.041124030502 7.06564166666667 6.86226666666667 7.35843333333333 472 429 0 1 2 98 0 4901.89427312775 Inf 0 1 0 0 0.677666659794305 0.244792243310036 1 5054.55159429227 3425.30109566202 0.677666659794305 4899.76808476983 1199.42522116972 0.244792243310036 0.361228104956999 127.040071736318 0 0 NA NA NA NA NA M127T762 M127.0513T12.7 127.051317791524 127.050389095002 127.051882374202 12.69585 12.6269283419685 12.8141666666667 411 410 0 0 0 100 0 5671.10352422907 Inf 1 1 1 0 0.828658193235012 0.0624012489833143 1 5954.07405509452 4933.89224888209 0.828658193235012 5672.79511695302 353.989500524315 0.0624012489833143 0.0753039666930765 127.051317791524 0 0 NA NA NA NA NA
--- 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 @@ -15,7 +15,7 @@ 96.92165507 0 0 NA NA NA NA NA 98.91909786 0 0 NA NA NA NA NA 98.98406631 0 0 NA NA NA NA NA -100.0755839 1.06419563943209 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA +100.0755839 1.1 100.0756904 "N-Methyl 2-pyrrolidone" Solvent NA [M+H]+ NA 101.0789407 0 0 NA NA NA NA NA 102.0462629 0 0 NA NA NA NA NA 102.0912233 0 0 NA NA NA NA NA @@ -145,7 +145,7 @@ 147.0471741 0 0 NA NA NA NA NA 147.0632072 0 0 NA NA NA NA NA 147.0761518 0 0 NA NA NA NA NA -147.112574 1.56342856185767 147.1128044 Acetonitrile.2.Methanol.2 Solvent NA [M+H]+ NA +147.112574 1.6 147.1128044 Acetonitrile.2.Methanol.2 Solvent NA [M+H]+ NA 148.0390438 0 0 NA NA NA NA NA 148.0471662 0 0 NA NA NA NA NA 148.0601901 0 0 NA NA NA NA NA @@ -158,7 +158,7 @@ 150.0771458 0 0 NA NA NA NA NA 151.0475439 0 0 NA NA NA NA NA 151.061156 0 0 NA NA NA NA NA -151.0965407 0.359372886688464 151.0964864 PEG.3 Polyether NA [M+H]+ NA +151.0965407 0.4 151.0964864 PEG.3 Polyether NA [M+H]+ NA 152.031561 0 0 NA NA NA NA NA 152.0703486 0 0 NA NA NA NA NA 152.0703507 0 0 NA NA NA NA NA @@ -171,8 +171,8 @@ 154.1223586 0 0 NA NA NA NA NA 156.0765016 0 0 NA NA NA NA NA 157.0757702 0 0 NA NA NA NA NA -157.083249 1.69973566054774 157.0835164 PPG.2 Polyether NA [M+Na]+ NA -157.0832878 1.45527893642674 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +157.083249 1.7 157.0835164 PPG.2 Polyether NA [M+Na]+ NA +157.0832878 1.5 157.0835164 PPG.2 Polyether NA [M+Na]+ NA 158.1172769 0 0 NA NA NA NA NA 158.1173077 0 0 NA NA NA NA NA 159.0274626 0 0 NA NA NA NA NA @@ -227,7 +227,7 @@ 172.1329104 0 0 NA NA NA NA NA 173.0035517 0 0 NA NA NA NA NA 173.0706401 0 0 NA NA NA NA NA -173.078152 1.61198855416483 173.0784314 PEG.3 Polyether NA [M+Na]+ NA +173.078152 1.6 173.0784314 PEG.3 Polyether NA [M+Na]+ NA 173.472842 0 0 NA NA NA NA NA 174.013462 0 0 NA NA NA NA NA 174.0522744 0 0 NA NA NA NA NA @@ -311,7 +311,7 @@ 194.0218758 0 0 NA NA NA NA NA 195.0873273 0 0 NA NA NA NA NA 195.1124866 0 0 NA NA NA NA NA -195.1219036 4.08872599785358 195.1227014 PEG.4 Polyether NA [M+H]+ NA +195.1219036 4.1 195.1227014 PEG.4 Polyether NA [M+H]+ NA 196.0601088 0 0 NA NA NA NA NA 196.0907133 0 0 NA NA NA NA NA 196.1158112 0 0 NA NA NA NA NA @@ -358,7 +358,7 @@ 205.0282474 0 0 NA NA NA NA NA 205.0297172 0 0 NA NA NA NA NA 205.0968147 0 0 NA NA NA NA NA -205.126042 1.29676367469714 205.1257764 Methanol.4.Water.3 Solvent NA [M+Na]+ NA +205.126042 1.3 205.1257764 Methanol.4.Water.3 Solvent NA [M+Na]+ NA 206.100244 0 0 NA NA NA NA NA 206.1279561 0 0 NA NA NA NA NA 206.1383264 0 0 NA NA NA NA NA @@ -389,7 +389,7 @@ 216.9502051 0 0 NA NA NA NA NA 217.0807139 0 0 NA NA NA NA NA 217.0968316 0 0 NA NA NA NA NA -217.104886 1.10545646586692 217.1046464 PEG.4 Polyether NA [M+Na]+ NA +217.104886 1.1 217.1046464 PEG.4 Polyether NA [M+Na]+ NA 217.1290817 0 0 NA NA NA NA NA 217.1542559 0 0 NA NA NA NA NA 217.9521857 0 0 NA NA NA NA NA @@ -415,7 +415,7 @@ 224.8756908 0 0 NA NA NA NA NA 225.0145701 0 0 NA NA NA NA NA 225.0729456 0 0 NA NA NA NA NA -225.195742 1.76291077475168 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA +225.195742 1.8 225.1961394 1,3-Dicyclohexylurea unknown NA [M+H]+ NA 226.0236811 0 0 NA NA NA NA NA 226.0446608 0 0 NA NA NA NA NA 226.1042764 0 0 NA NA NA NA NA @@ -462,7 +462,7 @@ 232.9277275 0 0 NA NA NA NA NA 232.9850703 0 0 NA NA NA NA NA 233.0302896 0 0 NA NA NA NA NA -233.077925 2.82738058526993 233.0785844 PEG.4 Polyether NA [M+K]+ NA +233.077925 2.8 233.0785844 PEG.4 Polyether NA [M+K]+ NA 233.0916419 0 0 NA NA NA NA NA 233.1572231 0 0 NA NA NA NA NA 233.988279 0 0 NA NA NA NA NA @@ -478,7 +478,7 @@ 238.0988769 0 0 NA NA NA NA NA 238.1773226 0 0 NA NA NA NA NA 239.0886308 0 0 NA NA NA NA NA -239.1484627 1.89714788411224 239.1489164 PEG.5 Polyether NA [M+H]+ NA +239.1484627 1.9 239.1489164 PEG.5 Polyether NA [M+H]+ NA 240.0958566 0 0 NA NA NA NA NA 240.1014567 0 0 NA NA NA NA NA 240.1490898 0 0 NA NA NA NA NA @@ -526,7 +526,7 @@ 250.9996472 0 0 NA NA NA NA NA 251.1385179 0 0 NA NA NA NA NA 251.1806749 0 0 NA NA NA NA NA -251.1848128 1.94518129720301 251.1853014 PPG.4 Polyether NA [M+H]+ NA +251.1848128 1.9 251.1853014 PPG.4 Polyether NA [M+H]+ NA 252.1566197 0 0 NA NA NA NA NA 252.9875719 0 0 NA NA NA NA NA 252.9900678 0 0 NA NA NA NA NA @@ -562,7 +562,7 @@ 260.814319 0 0 NA NA NA NA NA 261.0541451 0 0 NA NA NA NA NA 261.1092011 0 0 NA NA NA NA NA -261.1303289 2.03921161606594 261.1308614 PEG.5 Polyether NA [M+Na]+ NA +261.1303289 2.0 261.1308614 PEG.5 Polyether NA [M+Na]+ NA 261.1439907 0 0 NA NA NA NA NA 261.1884204 0 0 NA NA NA NA NA 262.0374511 0 0 NA NA NA NA NA @@ -617,7 +617,7 @@ 272.1850311 0 0 NA NA NA NA NA 272.2578673 0 0 NA NA NA NA NA 272.9546123 0 0 NA NA NA NA NA -273.1666932 2.02513708212213 273.1672464 PPG.4 Polyether NA [M+Na]+ NA +273.1666932 2.0 273.1672464 PPG.4 Polyether NA [M+Na]+ NA 273.2612473 0 0 NA NA NA NA NA 273.9541142 0 0 NA NA NA NA NA 273.9613719 0 0 NA NA NA NA NA @@ -635,7 +635,7 @@ 277.2156094 0 0 NA NA NA NA NA 277.9636438 0 0 NA NA NA NA NA 278.2084802 0 0 NA NA NA NA NA -279.0945401 4.33795659193549 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA +279.0945401 4.3 279.0933294 "Triphenylphosphine oxide" "Crystallizing agent" NA [M+H]+ NA 279.1003164 0 0 NA NA NA NA NA 279.1209166 0 0 NA NA NA NA NA 279.156299 0 0 NA NA NA NA NA @@ -653,13 +653,13 @@ 282.0546836 0 0 NA NA NA NA NA 282.1190618 0 0 NA NA NA NA NA 282.119084 0 0 NA NA NA NA NA -282.2785424 2.11847487561633 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA -282.2785649 2.03876621026424 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +282.2785424 2.1 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA +282.2785649 2.0 282.2791404 Oleamide "Slip agent" NA [M+H]+ NA 282.8341862 0 0 NA NA NA NA NA 282.9044385 0 0 NA NA NA NA NA 283.1071135 0 0 NA NA NA NA NA 283.1224094 0 0 NA NA NA NA NA -283.1745213 2.15450174400983 283.1751314 PEG.6 Polyether NA [M+H]+ NA +283.1745213 2.2 283.1751314 PEG.6 Polyether NA [M+H]+ NA 283.9668358 0 0 NA NA NA NA NA 284.0192883 0 0 NA NA NA NA NA 284.0650984 0 0 NA NA NA NA NA @@ -689,7 +689,7 @@ 288.2061936 0 0 NA NA NA NA NA 288.2163266 0 0 NA NA NA NA NA 288.2163686 0 0 NA NA NA NA NA -288.2526968 2.1633795864629 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA +288.2526968 2.2 288.2533204 N,N-Bis(2-hydroxyethyl)dodecanamide "Anti-static agent" NA [M+H]+ NA 288.6327524 0 0 NA NA NA NA NA 288.9213841 0 0 NA NA NA NA NA 289.0400838 0 0 NA NA NA NA NA @@ -720,9 +720,9 @@ 295.1282155 0 0 NA NA NA NA NA 295.1299891 0 0 NA NA NA NA NA 295.15742 0 0 NA NA NA NA NA -295.2260994 2.2762215175614 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA -295.2261049 2.25759168629671 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA -295.2261095 2.24201037340839 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +295.2260994 2.3 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +295.2261049 2.3 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA +295.2261095 2.2 295.2267714 "Triton X-100.2" Buffer NA [M+H]+ NA 296.1209671 0 0 NA NA NA NA NA 296.1486149 0 0 NA NA NA NA NA 296.7401136 0 0 NA NA NA NA NA @@ -781,7 +781,7 @@ 308.1250617 0 0 NA NA NA NA NA 309.08151 0 0 NA NA NA NA NA 309.1284061 0 0 NA NA NA NA NA -309.226514 2.10848672568873 309.2271664 PPG.5 Polyether NA [M+H]+ NA +309.226514 2.1 309.2271664 PPG.5 Polyether NA [M+H]+ NA 309.2376787 0 0 NA NA NA NA NA 310.1278532 0 0 NA NA NA NA NA 310.2005226 0 0 NA NA NA NA NA @@ -822,7 +822,7 @@ 316.2375249 0 0 NA NA NA NA NA 316.2475658 0 0 NA NA NA NA NA 316.7757317 0 0 NA NA NA NA NA -317.1151 0.315342914922689 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA +317.1151 0.3 317.1149694 "Dibutyl phthalate" Plasticiser NA [M+K]+ NA 317.1352385 0 0 NA NA NA NA NA 317.1483817 0 0 NA NA NA NA NA 317.2508623 0 0 NA NA NA NA NA @@ -844,7 +844,7 @@ 326.3773927 0 0 NA NA NA NA NA 327.0031507 0 0 NA NA NA NA NA 327.0073989 0 0 NA NA NA NA NA -327.2006326 2.18153612457288 327.2013464 PEG.7 Polyether NA [M+H]+ NA +327.2006326 2.2 327.2013464 PEG.7 Polyether NA [M+H]+ NA 327.3807768 0 0 NA NA NA NA NA 328.0938148 0 0 NA NA NA NA NA 328.1019855 0 0 NA NA NA NA NA @@ -887,7 +887,7 @@ 337.0610859 0 0 NA NA NA NA NA 337.2454179 0 0 NA NA NA NA NA 338.2318306 0 0 NA NA NA NA NA -338.3409878 2.22438317300438 338.3417404 Erucamide "Anti-static agent" NA [M+H]+ NA +338.3409878 2.2 338.3417404 Erucamide "Anti-static agent" NA [M+H]+ NA 338.7955832 0 0 NA NA NA NA NA 339.0970128 0 0 NA NA NA NA NA 339.1770295 0 0 NA NA NA NA NA @@ -996,7 +996,7 @@ 370.7346893 0 0 NA NA NA NA NA 370.7401219 0 0 NA NA NA NA NA 371.1304063 0 0 NA NA NA NA NA -371.2267208 2.26438441227639 371.2275614 PEG.8 Polyether NA [M+H]+ NA +371.2267208 2.3 371.2275614 PEG.8 Polyether NA [M+H]+ NA 371.2976458 0 0 NA NA NA NA NA 371.2977024 0 0 NA NA NA NA NA 371.3260377 0 0 NA NA NA NA NA @@ -1018,7 +1018,7 @@ 374.3620456 0 0 NA NA NA NA NA 374.7342243 0 0 NA NA NA NA NA 375.1570107 0 0 NA NA NA NA NA -375.2497516 2.21132724661876 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA +375.2497516 2.2 375.2505814 "Triton X-101.3" Detergent NA [M+Na]+ NA 375.3653307 0 0 NA NA NA NA NA 376.2530963 0 0 NA NA NA NA NA 376.3177517 0 0 NA NA NA NA NA @@ -1050,7 +1050,7 @@ 389.2565472 0 0 NA NA NA NA NA 389.9724627 0 0 NA NA NA NA NA 390.6556783 0 0 NA NA NA NA NA -391.2834548 2.12531347747648 391.2842864 "Diisooctyl phthalate" Plasticiser NA [M+H]+ NA +391.2834548 2.1 391.2842864 "Bis(2-ethylhexyl) Phthalate" Plasticiser NA [M+H]+ NA 392.0724601 0 0 NA NA NA NA NA 392.1071187 0 0 NA NA NA NA NA 392.7477948 0 0 NA NA NA NA NA @@ -1065,7 +1065,7 @@ 396.3099674 0 0 NA NA NA NA NA 396.3311005 0 0 NA NA NA NA NA 397.1101932 0 0 NA NA NA NA NA -397.2939511 2.26608031032768 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA +397.2939511 2.3 397.2948514 "Triton X-101.4" Detergent NA [M+H]+ NA 397.3344487 0 0 NA NA NA NA NA 398.1524415 0 0 NA NA NA NA NA 398.1929268 0 0 NA NA NA NA NA @@ -1110,7 +1110,7 @@ 415.0822715 0 0 NA NA NA NA NA 415.1506333 0 0 NA NA NA NA NA 415.1516929 0 0 NA NA NA NA NA -415.252907 2.0927005816241 415.2537764 PEG.9 Polyether NA [M+H]+ NA +415.252907 2.1 415.2537764 PEG.9 Polyether NA [M+H]+ NA 415.281043 0 0 NA NA NA NA NA 415.3027175 0 0 NA NA NA NA NA 415.3027311 0 0 NA NA NA NA NA @@ -1119,7 +1119,7 @@ 416.2117945 0 0 NA NA NA NA NA 416.3150476 0 0 NA NA NA NA NA 418.2638074 0 0 NA NA NA NA NA -419.2758705 2.20833123283683 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA +419.2758705 2.2 419.2767964 "Triton X-101.4" Detergent NA [M+Na]+ NA 421.2317051 0 0 NA NA NA NA NA 421.3392049 0 0 NA NA NA NA NA 422.1499246 0 0 NA NA NA NA NA @@ -1167,7 +1167,7 @@ 440.2762321 0 0 NA NA NA NA NA 440.3572692 0 0 NA NA NA NA NA 441.2966141 0 0 NA NA NA NA NA -441.3201473 2.08261509387926 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA +441.3201473 2.1 441.3210664 "Triton X-101.5" Detergent NA [M+H]+ NA 441.3606244 0 0 NA NA NA NA NA 442.9808571 0 0 NA NA NA NA NA 443.2394236 0 0 NA NA NA NA NA @@ -1190,17 +1190,17 @@ 452.7364297 0 0 NA NA NA NA NA 453.2381261 0 0 NA NA NA NA NA 454.2555222 0 0 NA NA NA NA NA -454.291934 1.8622386546709 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA +454.291934 1.9 454.2927804 "Diisooctyl phthalate" Plasticiser NA [M+Na+CH3CN]+ NA 454.3729132 0 0 NA NA NA NA NA 454.3882061 0 0 NA NA NA NA NA 455.2951812 0 0 NA NA NA NA NA -455.3333725 2.06200567914666 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA +455.3333725 2.1 455.3343114 "Triton X-100R.5" Buffer NA [M+Na]+ NA 456.3310252 0 0 NA NA NA NA NA 456.7096842 0 0 NA NA NA NA NA 457.3490609 0 0 NA NA NA NA NA 458.3467156 0 0 NA NA NA NA NA 458.3467224 0 0 NA NA NA NA NA -459.2788732 2.4346863425461 459.2799914 PEG.10 Polyether NA [M+H]+ NA +459.2788732 2.4 459.2799914 PEG.10 Polyether NA [M+H]+ NA 459.3499516 0 0 NA NA NA NA NA 460.2379915 0 0 NA NA NA NA NA 460.2811563 0 0 NA NA NA NA NA @@ -1209,7 +1209,7 @@ 462.9644995 0 0 NA NA NA NA NA 463.1054419 0 0 NA NA NA NA NA 463.2318008 0 0 NA NA NA NA NA -463.3020178 2.14460538013223 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA +463.3020178 2.1 463.3030114 "Triton X-101.5" Detergent NA [M+Na]+ NA 464.190569 0 0 NA NA NA NA NA 464.2819063 0 0 NA NA NA NA NA 465.1938897 0 0 NA NA NA NA NA @@ -1275,7 +1275,7 @@ 495.32661 0 0 NA NA NA NA NA 496.3299124 0 0 NA NA NA NA NA 496.3388517 0 0 NA NA NA NA NA -497.2348418 2.07668472358447 497.2358744 PEG.10 Polyether NA [M+K]+ NA +497.2348418 2.1 497.2358744 PEG.10 Polyether NA [M+K]+ NA 497.3421411 0 0 NA NA NA NA NA 498.3452392 0 0 NA NA NA NA NA 499.3464485 0 0 NA NA NA NA NA @@ -1381,7 +1381,7 @@ 546.6129316 0 0 NA NA NA NA NA 547.3554569 0 0 NA NA NA NA NA 547.3579027 0 0 NA NA NA NA NA -547.4025665 0.222688031551273 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA +547.4025665 0.2 547.4026884 "Didodecyl 3,3'-thiodipropanoate sulfone product" Antioxidant NA [M+H]+ NA 548.2738639 0 0 NA NA NA NA NA 548.3337029 0 0 NA NA NA NA NA 548.3586826 0 0 NA NA NA NA NA @@ -1457,7 +1457,7 @@ 594.3519497 0 0 NA NA NA NA NA 594.3756219 0 0 NA NA NA NA NA 595.3480399 0 0 NA NA NA NA NA -595.3789423 4.55860932789326 595.3816564 "Triton X-101.8" Detergent NA [M+Na]+ NA +595.3789423 4.6 595.3816564 "Triton X-101.8" Detergent NA [M+Na]+ NA 596.288804 0 0 NA NA NA NA NA 596.6232016 0 0 NA NA NA NA NA 598.2639687 0 0 NA NA NA NA NA
--- 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