Sample 2-Aminobutyrate 3-Phenylpropionate 4-Aminobutyrate Acetate Alanine Arginine Aspartate Butyrate Caprate Choline Ethanol Formate Fumarate Glucose Glutamate Glutamine Glycerol Glycine Histidine Isobutyrate Isoleucine Isopropanol Isovalerate Lactate Leucine Lysine Malonate Methanol Methionine Methylamine N,N-Dimethylglycine N-Acetylglycine Nicotinate O-Phosphocholine Phenylacetate Phenylalanine Proline Propionate Pyruvate Serine Succinate Taurine Threonine Thymine Trimethylamine Tryptophan Tyrosine Uracil Valerate Valine Xanthine o-Cresol p-Cresol beta-Alanine 2-Hydroxyisobutyrate Asparagine Homovanillate Tyramine Urea DSS-d6 (Chemical Shape Indicator) pH N01 0.580932944452018 0.258192419756452 0.496001227426869 328.203332734623 7.54193647183321 0 0.489206690064857 101.975813997756 1.24340033724818 0.152877090645268 8.07191038607014 0.31934325601456 0.930851618595631 68.1356206662554 7.73897805533156 4.36549025509265 1.31814024823031 2.23880006078292 0.475617615340833 2.58871873492654 3.17644621674056 0 1.39288015921244 0.309151449971542 3.95781801337193 4.95661500558768 6.71300291366776 11.0581095566744 1.75978517676108 0.791563602674387 0 1.81074420697617 1.31814024823031 0 0.903673469147583 3.15266533597352 2.16066288111979 114.070090502137 0.217425195584381 2.69743133271873 0.112109866473196 0 2.63288322777961 0.356713211505625 0.482412152702845 0.567343869727994 3.47540586066909 3.14247352993051 6.63486573400463 4.09370876061217 2.70422587008074 0.584330213133024 0.322740524695565 0.336329599419589 0 0 0 0 0 33.6227681448519 6.28 N02 0.36663538850722 0.687861806878225 3.57721775850852 129.413883074505 21.0714439569127 0 3.75380819792713 39.3897588726037 0.61554381740203 0.0487725975537127 21.7593057637909 0.729907149596942 0.184999507962359 37.1697647770554 13.3872371216398 1.5018596419126 2.43694806397689 11.5254693460549 0.987224647035496 3.77398996243212 5.78039371696933 0.184999507962359 3.69999015924717 0.462498769905897 7.29066242742568 6.91898159779221 1.90381311830355 1.10663342035665 2.79349257023162 0.576862102100809 0.0420453427187179 0.687861806878225 0.422135240895928 0 3.51667246499356 5.25062239871349 4.96135044080871 37.5818091356988 1.09990616552166 3.6629902576547 0.608816562567035 0 5.63575773801694 0.881270383384327 0.105954263651169 0.867815873714337 5.53821254290952 4.23817054604676 6.00743856765041 8.6377952081334 3.69494471812093 0.373362643342215 2.60344762114301 0.0941815676899281 0 0 0 0 0 16.7054555710189 6.84 N03 0.200815872142071 1.03934536352044 0.0986409903467046 162.39496169778 6.7980721191863704 0 0.923078445289549 25.3560063202149 0.644710666925035 0.0369921397602288 0.554875566999563 0.792677049497993 0.542569520382992 2.84150436077874 8.08583696306089 1.47267439567869 0.398096764601502 2.4204411105798598 0.366413623769103 3.89134801641723 2.018795219254 0.118023525732425 3.42459338296675 1.20319194881582 2.31654444477026 2.14567360593668 0.916022632965986 2.46459897429545 0.91957937732819 0.258950419491493 0 0.91075389869535 0.41749888819883 0 2.38884502846572 1.67529802231928 0.982934776653207 39.1992454603296 0.0774996709914902 1.8108517113458 0.972404925749782 0 1.89191247963541 0.468590682032426 0.197298304203082 0.109247017628603 2.14389523375557 2.01354933789691 6.21496350878675 2.96303021917446 0.687055334972221 0.350570421001936 1.5572821142247 0.197303745372973 0 0 0 0 0 17.4653040527514 7.29 N04 0.480719124540067 2.20972535848253 0.346196900388937 197.069123577399 29.812498793493 0 6.57576283938758 37.1538513497407 0.724046088813434 0.0534132360600074 0.807133344906779 1.05046030918015 1.86946326210026 15.5472082294666 33.644403913798 2.52426997083591 4.4669291490184 20.6907050352451 1.46194005364243 4.00203616849611 11.5273676489505 0 3.07818501145821 1.1434389052846 12.9596336825596 11.8676297453328 17.4344759035869 1.27796112943573 5.62421593031856 0.429284156482282 0 1.08013432921348 1.31554822147796 0 2.50844382681813 10.4511898557415 9.42446876258798 48.5981317425979 0.201783336226695 4.3086677088406 7.14550402402766 0 11.6064983690394 2.07124659832696 0.0731959160822324 1.57470132976911 11.5313241849549 9.8399050430547 5.28593210193851 16.3187327503334 7.31959160822324 0.466871248524509 1.38874413756019 0 0 0 0 0 0 19.648157798236 7.23 N05 0.124875658828803 1.23915076837812 0 263.093801512468 5.22316457601243 0 3.46529953249928 50.2048177591338 0.878932521756575 0.0288174597297238 0.758859772882726 1.20553039869344 0.432261895945856 3.60698537617042 14.5239997037808 1.85152178763475 1.41445698173394 4.3922611538054 0.511509910202597 11.267626754322 2.86973869808499 0.292977507252192 10.8857954129032 0.20652512806302 3.01862890668856 2.61998738042739 0.427458985990903 0.470685175585488 1.39284388693665 0.38183134141884 0 1.47449335617087 0.480290995495396 0 7.87437087114702 2.47349862680129 1.98360181139599 68.5183134173732 0 2.60798010554 0.609969564279153 0 3.34762823860291 0.845312152071897 0.192116398198158 0.369824066531455 2.92257070758949 2.56955682590037 11.8031512142994 4.01763417731899 1.147895479234 0.410648801148564 3.53734318182359 0 0 0 0 0 0 23.856053745082 7.91 N06 1.40326213457705 1.15981891517934 0.0554179686433814 155.62553122961 13.4824000856684 0 1.68431040412563 48.2156119329077 0.724392018695629 0.0336466238191959 0.761997068846495 0.993565009249196 0.916375695781629 3.57841740382977 17.7832302950279 1.02127399357089 4.55021106825478 9.34386535590728 0.540325194272969 7.23402412112711 5.15782951016614 0 6.86984889861346 0.170212332261814 7.04797808353862 4.70458969518992 0.457198241307897 1.76941657025654 2.33151310935369 0.494803291458763 0.0277089843216907 0.882729071962433 0.552200473267979 0 6.55713321841152 4.01582351347932 3.61800166714647 57.4684334831865 0.190004463920165 3.10340624402936 1.76545814392487 0 3.98019767649429 1.00741950141004 0.138544921608454 0.427510043820371 4.65708857920988 3.70112862011155 10.6521252585242 8.78176881681012 3.18059555749693 0.461156667639567 4.64323408704903 0.281048269548577 0 0 0 0 0 19.6080648350282 7.35 N07 0.0805662805700445 0.45371536952604 0.0848066111263626 204.483580582607 5.77108988714897 0 1.94419156007186 32.5996613169738 0.775980491806218 0.031802479172386 0.833224954316513 0.807782970978604 1.14064891964958 2.56327982129431 17.7691051962511 1.26573867106096 0.890469416826807 4.85517848698426 0.926512226555511 6.45802343727251 2.81345932411708 0 4.5371536952604 0 2.91946758802503 4.01983336738959 2.28553816985547 1.32722346412757 1.53499966138716 0.275621486160678 0.0233218180597497 1.14276908492774 0.381629750068632 0 2.90674659635608 2.31946081430602 2.70745106020913 40.6541692087001 0.0593646277884538 2.51663618517481 3.94350741737586 0 3.60004064231409 0.557603468155834 0.154772065305612 0.313784461167542 2.76469552271942 1.626166768348 4.64104179389019 4.07919799517804 0 0.156892230583771 2.07988213787404 0.580925286215584 0 0 0 0 0 20.9769152611258 7.61 N08 0.236299612315797 1.03359830423025 0.0390999358508154 130.614185708254 4.83309207060296 0 2.1691964411148 29.0138523985159 0.622198979191236 0.0169999721090502 0.53889911585689 0.732698797900062 0.465799235787974 2.01109670050063 11.6058809588485 1.10499818708826 0.482799207897024 3.06509497126174 0.290699523064758 5.56239087408121 2.33579616778349 0 5.1169916048241 0.193799682043172 2.84069533942228 2.57039578288838 0.254999581635752 0.530399129802365 1.20699801974256 0.175099712723217 0 0.766698742118162 0.265199564901182 0 3.87769363807434 2.01279669771154 1.66599726668692 26.5947563673981 0 1.97879675349344 0.790498703070832 0 2.58399576057562 0.317899478439238 0.0679998884362006 0.205699662519507 2.19639639648928 1.48069757069827 4.61719242481802 3.7637938249437 0.912898502255994 0.203999665308602 2.25249630444915 0 0 0 0 0 0 16.8452723621454 7.93 N09 0.367608018406775 1.3611739628932 0.125191585215929 165.835602408941 7.47621384803128 0 1.72878198129997 40.00326389777 0.833093094346003 0.0330050542841996 1.21777269255495 0.944627415720195 1.20183921807292 13.9998335431013 12.3598237767727 1.78910156326765 1.47384638958753 5.24780363118773 1.18135332231032 3.11954668251693 3.32668185078329 0.150229902259115 2.18288600403775 0.2742833821549 3.93556819706076 5.16244573217687 0.583848029234289 1.14721016270597 1.85055925055547 0.619129294158778 0.0603195819676751 0.920727203997154 0.655548664403412 0 1.25874448408016 3.31302458694155 2.32287295841556 66.7783296594969 0 2.84298708972174 1.16997226910887 0.162749060780708 3.67949450002818 0.37557475564778797 0.209411378906646 0.663515401644426 3.99816398966873 2.11687589546935 4.91092445642487 4.86540024361908 1.74926787706258 0.36419370244634 0.875202991191361 0.208273273586501 0 0 0 0 0 22.4582322832681 6.49 N10 0.22922274766658501 1.23659640188552 0.138740084113986 93.3841409638527 16.6206599316841 0 11.6984030344227 19.0254880563266 0 0.00804290342689772 15.2493448973981 1.12600647976568 0.160858068537954 4.33110349538442 21.2634259348608 1.77144947977422 4.73123794087258 12.2754813553026 0.367962831780571 3.12466798134976 6.89477896270807 0 2.54557893461313 0.538874529602147 7.66086551412008 6.70174928046252 0.247319280377105 0.788204535835976 3.64142452652794 0.211126214956065 0 0.556971062312667 0.643432274151817 0 2.17158392526238 6.36796878824627 5.3987989253051 23.7386294644886 0.0824397601257016 3.79625041749572 2.44102119006346 0 6.84048936457651 0.798258165119599 0.0864612118391505 0.959116233657553 7.13807679137173 4.75335592529655 3.55496331468879 9.40617555775688 3.53686678197827 0.174933149535025 1.64678447665731 0.189008230532096 0.0522788722746602 0 0 0 0 19.908196707362 8.06 N11 0.619655936027145 1.03482541316533 0.249927894197615 98.1968761822216 21.9564753332285 0 11.9139181300152 25.3005518679883 0.755980241953117 0.0371793561616287 0.452348833299816 1.55327087964138 0.212748538035986 6.83687049416617 28.450469542793 2.63353772811537 6.03544881690439 15.7991608489054 0.875780389585032 3.34820757433334 8.89412820177629 0 3.16644183309871 0.454414353086573 10.1417021529776 10.4370714824839 0.307762448226815 1.58012263686922 4.36031226984434 0.561821381997945 0 0.437890194792516 1.16495315973103 0.0619655936027145 2.70583092065187 8.30338954276374 9.42496678697287 34.1781559114705 0.1301277465657 4.57306080788033 3.06729688333437 0 8.52026912037324 1.18973939717212 0.0867518310438003 1.39835689563459 9.01805938898172 5.13901322945179 4.56273320894654 12.6058672585789 3.98851870822806 0.276779651425458 1.98496451507362 0.173503662087601 0 0 0 0 0 20.5085459603702 7.73 N12 0.472535701491199 0.146649010807614 0.251398304241623 222.971673765709 6.07313125709625 0 1.23604166252131 60.63820208791 0.851960919929945 0.128026914197123 4.70440715622519 0.675051002130284 0.926449306371907 18.7384847143062 9.43209193321349 2.31845102800608 0.947399165058709 4.27842669626022 0.693673098740775 3.57777031129051 2.5279496148741 0 2.02980853054348 0.425980459964973 2.96556888522063 4.46231990028881 1.36872410087106 2.08567482037495 1.15689775192673 0.963693499592889 0.0325886690683586 1.15689775192673 0.891532875227238 0.0232776207631133 1.27095809366598 2.19275187588527 2.4860498975005 88.0406172502469 0 3.9665065780345 13.8757897368918 6.02424825349371 2.96556888522063 0.486502273949067 0.50977989471218 0.635479046832992 2.93530797822858 2.42320032144009 6.20348593336968 3.81985756722688 1.28492466612385 0.265364876699491 1.2732858557423 0.246742780089001 0 0 0 0 0 23.1402828011323 6.96 N13 0.126746980404502 0.791312229011891 0.0839270545921703 123.124414680779 6.39729691636237 0 4.7101918393565 46.2215407188634 0.626883713892537 0.0342559406498654 0.74335391210208 1.56892208176384 0.746779506167066 4.84379000789097 18.6729132482416 1.97999336956222 3.11215220804027 5.8800322125494 0.863249704376609 3.86749569936981 3.39818931246665 0 3.63284250591823 0.525828688975434 3.72875913973785 3.62085292669078 2.4681405238228 0.28261151036139 1.7573297553381 0.253493960809004 0 0.691970001127282 1.08933891266572 0 2.52123723183009 2.81583832141894 2.71307049946934 28.5763056901177 0.0650862872347443 3.80754780323254 0.781035446816932 0.140449356664448 4.17237357115361 0.462455198773183 0.116470198209542 0.474444778000636 2.7747311926391 2.32597837012586 7.29480256138884 4.8095340672411 1.53980453221145 0.229514802354098 1.45245188355429 0 0 0 0 0 0 16.9686801987637 6.77 N14 0.286894203110212 1.58429354384195 0 238.417052068006 7.84815031174824 0.637542673578249 3.23234135504172 73.5309842571473 1.25595906694915 0.0940375443527917 0.682170660728726 1.47909900270154 1.51416384974834 10.5290172541448 27.9753725166136 2.34615703876795 3.14308538074077 6.16503765350166 0.913279879900841 4.44367243484039 3.49692156457669 0.149822528290888 3.458669004162 0.267767922902864 3.74556320727221 6.63681923194957 0.747518784770497 1.74367921223651 1.82974747316957 0.953126296999482 0 1.33565190114643 1.83452904322141 0 2.92950858509205 3.28493862561193 3.69774750675384 55.603284276127 0 3.83641303825711 1.9285665875742 0 4.36079188727522 0.890965886325602 0.392088744250623 0.584945403008043 3.82366218478555 5.13859394904068 11.7562869007829 5.10034138862599 2.55973383441667 0.66623209388927 1.86800003358427 0.132290104767487 0 0 0 0 0 31.7241234423577 6.4 N15 0.634361369962134 0.277077379983461 0 28.31220417731 11.9639096072858 0.0699984959958216 1.16955820393019 10.9183070733483 0.587695705964919 0.0349992479979108 0.511864001969446 0.500197585970142 1.11997593593315 0.787483079952993 8.98022371546395 0.977791490941633 3.70262877777898 6.9254761975866 0.331763704980196 1.77985759089376 3.39930196179709 0.0408324559975626 2.25015998586568 0.058332079996518 4.1094950357547 2.09995487987465 0.853106669949076 0.237703225985811 1.58371597190546 0.457906827972666 0.0255202849984766 0.201245675987987 0.134163783991991 0.0145830199991295 1.64933956190155 3.00264381782077 4.56886016572728 9.99301445440349 0.168433880989946 1.65225616590137 2.97931098582216 0 3.31326214380222 0.424365881974669 0.0524988719968662 0.484885414971056 3.18055666181015 2.39307358185715 4.34136505374085 5.08801567769629 1.99276968288105 0.320826439980849 1.51955068390929 0.137080387991817 0 0 0 0 0 14.513021501476 5.96 N16 0.333865085230097 0.111288361743366 0 31.5734356296073 8.16578354291944 0.0741922411622437 0.392600609483539 2.41897619622732 0.386417922720019 0.00927403014528046 0.394146281174419 0.449790462046102 0.386417922720019 1.26281377144902 5.39130285778971 1.13761436448774 0.358595832284178 4.50099596384278 0.289040606194574 1.50548422691719 2.0093731981441 0.0216394036723211 1.68169079967752 0.319954040012176 2.85330994136462 2.32469022308363 0.471429865718423 0.143747467251847 0.993866897235889 0.3956919528653 0 0.177752244451209 0 0 1.40192422362823 1.94445498712714 2.29377678926603 13.8368529767584 0.632179721569951 1.63995766402376 0.327682398466576 0 2.13920962017803 0.251944485613452 0.0216394036723211 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0.210824317589143 0 1.45692276171825 0 0 0 18.4045930566309 7.56 N18 1.10522966656224 2.58642634790378 0.130360422209906 461.39465551937 28.2409795825169 0.449648992550109 5.89266894018399 160.369769258922 2.08387747387719 0.0264499407382417 7.50611532521674 1.16757595544524 2.11977382202194 8.54899870289598 38.2522821519414 2.89248994787486 2.79802587380971 11.3640281100374 0.476098933288351 7.25106232524083 10.16433436941 1.63233919984577 7.01112357711536 0.239938748125478 11.5057242211351 13.6236087616758 3.3005747478363 2.13866663683497 5.17474197728886 1.04477265916055 0.0547891629577864 2.57886922197857 2.94538982935134 0.0245606592569387 4.91968897731296 9.40484321392623 3.27412480709806 122.213840462527 0.872848044361976 8.22782085107448 1.46608242949111 1.60588925910753 9.4482966879962 1.56621434800017 0.48365605921356303 1.08633685174921 12.0498372877504 7.49289035484761 16.18169588736 14.7704026208267 0 0.540334503652652 2.75457239973974 1.40373614060811 0 0 0 0 0 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