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Mike J. Gibney, Peter R. Shewry, Jane L. Ward, Lalit Garg and Robert W. Welch. Table S1. VIPs, mean concentrations and differences in concentrations from 1H ...
Nutrients 2016, 8, 96; doi:10.3390/nu8020096

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Supplementary Materials: Using NMR-Based Metabolomics to Evaluate Postprandial Urinary Responses Following Consumption of Minimally Processed Wheat Bran or Wheat Aleurone by Men and Women Ramandeep Garg, Lorraine Brennan, Ruth K. Price, Julie M. W. Wallace, J. J. Strain, Mike J. Gibney, Peter R. Shewry, Jane L. Ward, Lalit Garg and Robert W. Welch Table S1. VIPs, mean concentrations and differences in concentrations from 1H NMR spectra of postprandial urine samples of aleurone vs. control at one hour for all chemical shifts having VIP value (for the first component) greater than 1 with 95% confidence (Jack-knifing (JK). Chemical Shift (ppm)

VIP Component 1

1.32 3.24 1.56 1.28 2.20 3.04 2.16 3.68 3.56 2.64 3.20 2.56 0.88 2.68 7.12 7.56 2.52 1.36 1.48 1.52 3.72 8.20 6.20 3.88 3.28 7.84 6.04 3.36 1.40 0.80 8.12 8.16 8.08 7.88 6.40 8.24

4.16249 4.02001 2.76565 2.64036 2.57021 2.52177 2.40019 2.04940 2.04011 1.91181 1.82369 1.82318 1.80630 1.77217 1.72949 1.67562 1.60445 1.44145 1.42126 1.38900 1.32316 1.27111 1.23316 1.21410 1.20412 1.18946 1.15493 1.14254 1.10427 1.09112 1.08660 1.05923 1.03982 1.02049 1.01839 1.00073

Aleurone Mean 14.27098 8.238791 6.473607 8.245262 6.966328 131.2192 9.034263 24.73493 21.48823 17.03774 10.11876 17.86715 6.056719 11.47222 7.563787 8.993662 12.81225 6.628033 7.383495 4.552364 24.77209 1.62975 2.059606 12.07729 39.61967 9.148038 2.670983 5.396922 3.597015 1.663855 1.564265 1.594912 1.746189 1.514524 1.843823 1.807235

SD 3.062182 2.588537 1.496637 2.292278 1.482933 21.17296 2.01052 2.915893 12.23908 4.481938 2.830314 4.32289 1.614553 2.989625 2.595824 5.203298 2.705371 1.925712 2.577708 1.597154 6.872864 0.745981 1.095524 3.242255 14.88219 5.364928 1.364873 0.836671 1.390195 0.736458 0.772817 0.741849 0.660921 0.793137 0.809777 0.983574

Control Mean 7.251501 15.48616 3.359924 5.049026 4.224484 140.6509 6.329951 21.96961 16.69236 13.79421 12.41903 14.81978 4.274602 9.088912 10.1234 6.364859 10.60473 5.156502 5.792986 3.174042 27.50995 2.541526 3.157927 10.51419 36.19298 7.251094 3.718709 4.497122 2.679131 2.486962 2.418736 2.304637 2.435821 2.213375 2.560051 2.607875

SD 3.532878 5.210814 1.474532 1.458486 1.237119 25.05072 1.294214 2.613812 4.407347 4.72138 2.017475 4.639181 1.145499 2.670513 4.151092 2.274758 3.280017 1.243227 1.149702 1.449549 7.370964 0.74379 1.341406 2.078541 12.36631 2.732067 1.2259 1.047115 0.671401 0.98416 1.103402 0.604794 0.663232 0.634138 0.70907 1.033628

Difference

%Difference

−7.0194747 7.24736637 −3.1136826 −3.1962359 −2.7418449 9.43164082 −2.7043116 −2.765314 −4.7958611 −3.2435321 2.30026418 −3.0473721 −1.7821171 −2.3833079 2.55960879 −2.6288023 −2.2075179 −1.4715309 −1.5905089 −1.3783217 2.73785758 0.91177571 1.09832099 −1.5631039 −3.4266905 −1.8969441 1.04772621 −0.8997994 −0.9178847 0.82310676 0.85447033 0.70972484 0.68963148 0.69885115 0.71622764 0.80064038

96.8 −46.8 92.7 63.3 64.9 −6.7 42.7 12.6 28.7 23.5 −18.5 20.6 41.7 26.2 −25.3 41.3 20.8 28.5 27.5 43.4 −9.9 −35.9 −34.8 14.9 9.5 26.2 −28.2 20.0 34.3 −33.1 −35.3 −30.8 −28.3 −31.6 −27.9 −30.7

Nutrients 2016, 8, x

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Table S2. VIPs, mean concentrations and differences in concentrations from 1H NMR spectra of postprandial urine samples of aleurone vs. control at two hours for all chemical shifts having VIP value (for the first component) greater than 1 with 95% confidence (Jack-knifing (JK). Chemical Shift (ppm)

VIP Component

1.32 3.24 3.92 3.68 3.04 2.16 1.56 2.20 1.28 3.88 7.56 3.56 3.72 2.72 7.84 0.88 3.20 1.36 1.52 3.64 8.04 6.32 7.12 7.28 3.60 3.80 8.00 2.24 5.84 7.36 3.96 6.12 8.72 6.72 6.36 8.60 5.92 6.56 6.44 3.52 2.28

4.12820 3.99567 3.25484 2.96992 2.76697 2.56255 2.55878 2.52924 2.19122 1.86983 1.73913 1.68759 1.64661 1.59706 1.56286 1.56004 1.52903 1.50424 1.47182 1.36743 1.36031 1.32868 1.31352 1.29916 1.26684 1.25362 1.22489 1.20716 1.19703 1.15432 1.14727 1.09125 1.05726 1.05630 1.05137 1.04735 1.04555 1.04503 1.03204 1.01803 1.01244

Aleurone Mean 10.58116 8.889558 17.91443 26.68105 130.0666 8.651467 6.246367 6.39849 7.336893 12.26883 8.931182 19.68856 23.5168 7.308311 9.005062 5.225581 10.38416 5.875327 4.091221 21.24291 4.114875 2.181474 7.523299 5.603135 10.0813 20.62982 5.299584 6.914553 4.675383 14.89945 26.08123 2.506214 1.520031 1.820275 2.220641 1.592131 2.294618 2.288887 2.343104 7.737351 9.226281

SD 2.690213 1.857856 7.870071 3.804554 32.05445 2.097343 1.034049 1.257234 1.969555 2.369351 3.697961 15.695 6.926321 0.809606 4.298748 1.31502 2.419885 1.241649 1.372411 2.927706 1.798802 0.946195 1.810512 0.951467 1.418628 4.68134 2.180769 1.201491 1.565235 6.204194 4.571917 0.708541 0.43754 0.604988 0.665685 0.508814 0.941447 0.798836 0.811768 1.810099 2.920357

Control Mean 5.068215 15.48453 11.68593 21.92234 140.5462 5.860334 3.741607 4.019585 5.08087 10.08988 6.627128 15.62201 26.75966 8.84356 6.874986 3.971861 12.26833 4.617884 2.931726 19.63015 5.746628 3.196211 9.192125 4.506218 8.709099 18.93676 4.147602 5.928257 5.880151 12.83476 24.46342 3.264201 2.235113 2.612203 2.995081 2.290507 3.097444 3.082522 3.14314 6.713265 7.950052

SD 1.417053 5.350281 4.777831 4.805783 22.52962 1.571695 1.60901 1.22371 1.476247 2.421863 2.713853 4.22624 7.677015 2.070914 2.494041 0.842471 3.067967 1.165326 0.679603 2.230882 3.225487 1.063185 3.744832 1.485876 2.642426 1.794172 0.891356 1.193245 2.092716 6.039477 2.922645 0.962606 1.027241 1.262673 1.179953 0.9637 1.16875 1.216018 1.286103 1.962173 3.090526

Difference

%Difference

−5.51294 6.594973 −6.2285 −4.75872 10.47969 −2.79113 −2.50476 −2.37891 −2.25602 −2.17895 −2.30405 −4.06655 3.242852 1.535249 −2.13008 −1.25372 1.884173 −1.25744 −1.15949 −1.61277 1.631754 1.014737 1.668826 −1.09692 −1.3722 −1.69305 −1.15198 −0.9863 1.204768 −2.06468 −1.61781 0.757987 0.715082 0.791928 0.77444 0.698376 0.802826 0.793634 0.800036 −1.02409 −1.27623

108.8 −42.6 53.3 21.7 −7.5 47.6 66.9 59.2 44.4 21.6 34.8 26.0 −12.1 −17.4 30.9 31.6 −15.4 27.2 39.5 8.2 −28.4 −31.7 −18.2 24.3 15.8 8.9 27.8 16.6 −20.5 16.1 6.6 −23.2 −31.9 −30.3 −25.9 −30.5 −25.9 −25.7 −25.5 15.3 16.1

Nutrients 2016, 8, x

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Table S3. VIPs, mean concentrations and differences in concentrations from 1H NMR spectra of postprandial urine samples of bran vs. control at one hour for all chemical shifts having VIP value (for the first component) greater than 1 with 95% confidence (Jack-knifing (JK). Chemical Shift (ppm)

VIP Component 1

1.32 3.04 1.56 2.16 2.20 1.28 3.28 3.68 3.24 3.52 3.88 3.48 7.12 1.52 3.60 0.88 1.36 2.32 6.12 2.40 6.52 2.08 6.04 3.92 8.36 6.48 8.08 8.24 8.44 5.92 6.00 3.56 6.20 3.72 7.88 1.72 6.56 6.72 6.64 6.16 1.68 2.28 6.60 8.88 8.52 8.40 8.76 6.28 1.76 5.96 9.04 8.04 9.16 8.32 2.12

3.22976 2.86864 2.82864 2.80171 2.48770 2.47481 2.13642 2.08969 2.06281 1.83286 1.69588 1.58521 1.57914 1.46920 1.44529 1.41586 1.40303 1.35996 1.33917 1.29894 1.24760 1.23366 1.19758 1.17109 1.14194 1.13920 1.13438 1.12107 1.11464 1.10277 1.10246 1.09193 1.09136 1.08381 1.07787 1.07724 1.07070 1.06493 1.06436 1.06166 1.04916 1.03384 1.03281 1.03014 1.02924 1.02075 1.01721 1.01390 1.01269 1.01143 1.01010 1.01004 1.00815 1.00750 1.00287

Bran Mean 14.03238 125.8705 7.656341 10.41921 7.529601 8.523068 45.76975 25.92788 11.24925 8.874555 13.0864 4.57805 7.181518 4.807517 10.71369 5.807304 6.642524 4.124396 1.743012 4.226376 1.495537 7.955319 2.352536 18.50879 1.499548 1.469445 1.495018 1.528618 1.341518 1.801126 1.740932 19.41944 1.958378 24.72037 1.312408 4.090233 1.556704 1.401119 1.524363 1.754865 4.06487 9.272414 1.473845 1.163835 1.173862 1.41175 1.22601 1.604322 3.556252 1.715038 1.138126 3.864529 1.209 1.358208 7.279841

SD 4.202006 35.36431 1.730762 1.486837 1.17753 1.529586 31.2463 4.657039 3.377741 1.622894 2.655948 1.62778 3.319688 0.784111 1.677407 1.119021 0.846141 1.445991 1.062808 1.454959 0.799044 1.700262 1.502606 10.04208 0.588641 0.684679 0.634877 0.815723 0.829322 0.931051 0.977829 9.454625 1.205285 7.960002 0.730276 1.499458 0.930317 0.806436 0.777374 0.930114 1.339947 3.194829 0.80967 0.73215 0.709709 0.931872 0.750698 0.888807 1.249734 0.890254 0.694567 2.350451 0.783377 0.787128 1.525802

Control Mean 7.251501 140.6509 3.359924 6.329951 4.224484 5.049026 36.19298 21.96961 15.48616 6.551043 10.51419 2.756616 10.1234 3.174042 8.904177 4.274602 5.156502 2.725516 3.099028 2.883284 2.609847 6.469628 3.718709 15.17661 2.481909 2.361819 2.435821 2.607875 2.313624 2.838936 2.822414 16.69236 3.157927 27.50995 2.213375 2.916696 2.533062 2.313751 2.459477 2.761349 2.958195 7.628114 2.363446 2.050069 2.007899 2.291947 2.130143 2.541234 2.577541 2.686527 1.967909 5.503831 2.046918 2.266683 6.139425

SD 3.532878 25.05072 1.474532 1.294214 1.237119 1.458486 12.36631 2.613812 5.210814 1.325381 2.078541 0.771308 4.151092 1.449549 1.517849 1.145499 1.243227 0.363736 0.915711 0.493987 0.696087 1.358598 1.2259 8.72161 0.800473 0.423019 0.663232 1.033628 0.660986 0.864324 0.9943 4.407347 1.341406 7.370964 0.634138 1.008155 0.754844 0.650196 0.765956 0.91607 1.020548 2.517126 0.683028 0.751731 0.580988 0.546338 0.849487 0.876 0.658803 1.022677 0.648979 3.426292 0.598297 0.874335 1.288506

Difference

%Difference

−6.78088 14.78038 −4.29642 −4.08926 −3.30512 −3.47404 −9.57677 −3.95827 4.236908 −2.32351 −2.57221 −1.82143 2.941877 −1.63347 −1.80951 −1.5327 −1.48602 −1.39888 1.356016 −1.34309 1.11431 −1.48569 1.366173 −3.33218 0.982361 0.892374 0.940803 1.079257 0.972105 1.03781 1.081482 −2.72707 1.199549 2.789585 0.900967 −1.17354 0.976358 0.912632 0.935114 1.006483 −1.10668 −1.6443 0.889601 0.886234 0.834037 0.880197 0.904133 0.936912 −0.97871 0.971489 0.829783 1.639301 0.837918 0.908475 −1.14042

93.5 −10.5 127.9 64.6 78.2 68.8 26.5 18.0 −27.4 35.5 24.5 66.1 −29.1 51.5 20.3 35.9 28.8 51.3 −43.8 46.6 −42.7 22.9 −36.7 21.9 −39.6 −37.8 −38.6 −41.4 −42.0 −36.6 −38.3 16.3 −37.9 −10.1 −40.7 40.2 −38.5 −39.4 −38.0 −36.4 37.4 21.6 −37.6 −43.2 −41.5 −38.4 −42.4 −36.9 37.9 −36.2 −42.2 −29.8 −40.9 −40.1 18.6

Nutrients 2016, 8, x

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Table S4. VIPs, mean concentrations and differences in concentrations from 1H NMR spectra of postprandial urine samples of bran vs. control at two hours for all chemical shifts having VIP value (for the first component) greater than 1 with 95% confidence (Jack-knifing (JK). Chemical Shift (ppm)

VIP Component 1

1.32 3.04 2.16 1.56 2.20 1.28 3.68 3.28 3.88 3.24 3.92 1.52 3.56 1.24 1.36 0.88 6.32 3.80 6.44 3.60 3.52 6.12 8.04 2.64 7.84 3.40

4.99671 3.69807 3.31868 3.27916 3.27164 2.69190 2.58043 2.24345 2.20662 2.13798 2.10417 2.02322 1.94370 1.89483 1.48712 1.43091 1.36127 1.35580 1.31358 1.27876 1.21077 1.16552 1.15442 1.13131 1.02218 1.01008

Bran Mean 14.56618 121.4823 10.37552 8.147486 8.422423 8.623663 29.29499 36.65182 14.18108 11.38725 16.14767 4.72478 21.46209 8.553053 5.867329 5.089939 1.884843 22.12046 1.859738 11.1747 8.992438 2.135908 4.053297 13.44189 5.449178 5.408643

SD 3.347656 32.31417 2.252464 2.46779 1.947318 1.701308 7.445593 15.80437 2.052555 4.252732 6.609428 1.480755 10.54476 5.04785 1.252633 1.164659 0.753703 4.073146 0.848478 2.525064 1.828222 0.932849 2.156819 3.893371 1.936268 2.069119

Control Mean 5.068215 140.5462 5.860334 3.741607 4.019585 5.08087 21.92234 30.98786 10.08988 15.48453 11.68593 2.931726 15.62201 9.375028 4.617884 3.971861 3.196211 18.93676 3.14314 8.709099 6.713265 3.264201 5.746628 15.5738 6.874986 4.36044

SD 1.417053 22.52962 1.571695 1.60901 1.22371 1.476247 4.805783 6.875153 2.421863 5.350281 4.777831 0.679603 4.22624 2.237279 1.165326 0.842471 1.063185 1.794172 1.286103 2.642426 1.962173 0.962606 3.225487 5.368122 2.494041 1.906471

Difference

%Difference

−1.87403 0.135642 −0.77047 −1.17754 −1.09535 −0.69728 −0.33631 −0.18278 −0.40548 0.264605 −0.38181 −0.6116 −0.37384 0.087677 −0.27057 −0.2815 0.410288 −0.16812 0.408319 −0.28311 −0.3395 0.345657 0.294665 0.136891 0.207391 −0.24039

187.4 −13.6 77.0 117.8 109.5 69.7 33.6 18.3 40.5 −26.5 38.2 61.2 37.4 −8.8 27.1 28.2 −41.0 16.8 −40.8 28.3 33.9 −34.6 −29.5 −13.7 −20.7 24.0