_____________________________________________________________________________ Model of log10_of_Odor_Threshold_ppb _____________________________________________________________________________ Analysis of variance ------------------------------------------------------------------ Variation source df SS MS Statistics ------------------------------------------------------------------ Total (uncorrected) 267 1475.0857627 F=38.5949166 Mean 1 643.7876185 rsquare=0.9634788 Total (corrected) 266 831.2981441 s=0.4383516 Regression 108 800.9381149 7.4160937 Residual 158 30.3600293 0.1921521 ------------------------------------------------------------------ Note: probability of significant F =<0.0001 Model coefficients and standard errors: parameter coefficient standard error t prob ------------------------------------------------------------------ intercept = 9.0256767 0.427984 21.0888 <<0.00000001 Number of C!(=O)C!(OH) -8.0503235 0.448794 17.9377 <<0.00000001 Number of C(H)(=O) -1.9979311 0.171215 11.6691 1.10701E-25 Number of C*(H)C*(H)N* -5.1890059 0.72936 7.11447 0.000000000010412 Number of C(SH) -6.6270528 0.454291 14.5877 8.16341E-36 Atom_Distance_2_3 -0.19183171 0.0311144 6.16538 0.00000000259841 Number of C(H)(H)(SH) -4.1867547 0.334525 12.5155 1.4367E-28 Number of C(H)(H)(H)(SH) -6.9429793 0.468866 14.808 1.35589E-36 Number of C(=O)(OH)C(H)(H)(H) -5.4144096 0.468557 11.5555 2.67415E-25 Number of O! -2.141315 0.179661 11.9187 1.58121E-26 Number of C(=O)C(H)-2.4233224 0.207439 11.6821 1.00089E-25 Number of SC(H)(H)(H) -2.7350514 0.212921 12.8454 1.04292E-29 Number of C(H)(H)(H)C!=C!(OH) 3.1994665 0.540377 5.9208 0.00000000985593 Number of C!(=O)C!=C! -4.5053601 0.512186 8.79634 1.81637E-16 Number of C(=O)C(H)=C(H)(H) -1582.147 493.087 3.20866 0.00149699 Number of C(H)(H)C*N* 3.0122523 1.29804 2.32061 0.0210644 Number of C(H)(H)C(H)C(H)(H)(OH) 4.0557861 0.469608 8.63654 5.44149E-16 Number of C!(=O)C!(H)C(H)(H) 4.3428884 0.54185 8.01493 3.4931E-14 Number of C(H)C! -2.6655247 0.516858 5.15717 0.000000490202 Number of C*(H)C*C(=O) -2.9670036 0.551384 5.38101 0.000000162552 Number of N -5.329731 0.470136 11.3366 1.45124E-24 Number of C(=O)C!(H)N! -6.779047 0.662521 10.2322 6.1544E-21 Number of C(H)(=O)C* 1.5079219 0.378675 3.9821 0.0000882075 Atom_Distance_1_2 -0.33820832 0.0618236 5.47054 0.000000103519 Number of C(H)(H)=C(H)C(=O) 352.13007 109.015 3.23012 0.00139298 Number of C(H)(H)(H)C!=N! 1.8885123 0.355219 5.31648 0.000000224268 Number of N! -2.5314672 0.297923 8.49704 1.40555E-15 Number of C!(H)O!C!-2.6491473 0.478867 5.53212 0.000000075655 Number of C(H)(=O)C!=C!(H) 2.5561318 0.401156 6.37191 0.000000000818439 Number of C(=O)C(H)(OH) 2.0162952 0.508041 3.96876 0.000092999 Number of C(H)(H)O -3.4308252 0.326042 10.5226 7.06385E-22 Number of C(=O)OC(H)(H) 1.6946281 0.219332 7.72633 2.2686E-13 Number of C(H)=C -5.4808054 0.86205 6.35787 0.000000000886045 Number of C(H)(H)C(H)(H)C(H)(H)(NH2) 1.233265 0.454183 2.71535 0.00705407 Number of C(H)=C(H)C(H)(H) -2.0437176 0.248753 8.21585 9.27482E-15 Number of C(H)(H)C*C*(H) 2.2072601 0.395513 5.58075 0.0000000589526 Number of C!(H)C(H)(H)C(H)(H) -1.2874408 0.192 6.7054 0.000000000119952 Number of C(H)(H) -0.70287055 0.0795642 8.83401 1.4002E-16 Number of N*C*C(H)(H) 0.88013405 0.383235 2.29659 0.0224194 Number of C(H)(=O)C(H)C(H)(H)(H) -0.78395814 0.222443 3.52431 0.000499702 Number of SS 2.1909888 0.519167 4.2202 0.0000335198 Number of C!(H)(H)O! -2.3293464 0.629739 3.69891 0.00026305 Number of C(H)(H)(H)O 1.5481063 0.613007 2.52543 0.0121371 Number of C!(H)(H)C!(H) -1.1883432 0.242596 4.89844 0.00000167955 Number of C(H)(Cl) -1.6651802 0.228917 7.27417 3.90919E-12 Number of C*(H)C*N!(H) -2.2050107 0.474522 4.64681 0.00000530912 Molecular_Depth -0.56014156 0.0723149 7.74587 2.00126E-13 Number of OC*C*(H) -4.5352106 0.638926 7.09818 0.000000000011497 Number of OC* 5.3776851 1.03859 5.17788 0.000000443263 Number of C(H)(=O)C(H)=C 1.4696218 0.479517 3.0648 0.00240215 Number of C(H)(H)(H)C(H)C* 2.714258 0.424974 6.38688 0.000000000751943 Number of C(=O)C* -2.5450635 0.276993 9.1882 1.1793E-17 Number of C*(H)C* -0.30392146 0.115132 2.63976 0.00878632 Number of C(=O)C(H)(H)C* 1.3627657 0.51689 2.63647 0.00886977 Number of C(H)(H)(H)C(H)(H)C(H)(H) -11.034067 2.98898 3.69159 0.000270356 Number of C(=O)(OH)C(H)(H) crossed with Atom_Distance_2_3 0.41161954 0.0473751 8.68853 3.81244E-16 Number of C(=O)(OH)C(H)(H) crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H) -2.5076997 0.514497 4.87408 0.00000188129 Atom_Distance_2_3 crossed with Number of SC(H)(H)(H) 0.70505047 0.117659 5.99234 0.00000000669992 Atom_Distance_2_3 crossed with Number of C(=O)C(H)=C(H)(H) 366.56143 114.309 3.20677 0.00150648 Atom_Distance_2_3 crossed with Number of C(=O)C(H)(H)C(H)(H)(H) -0.41368577 0.0467107 8.85634 1.19971E-16 Atom_Distance_2_3 crossed with Number of C(H)(=O)C(H)(H) 0.16241431 0.0662986 2.44974 0.0149411 Number of C(H)C(H)(H)(H) crossed with Atom_Distance_1_2 -1.1410562 0.268386 4.25155 0.0000294136 Atom_Distance_1_2 crossed with Number of N*C*(H)C*(H) -0.13286753 0.0473843 2.80404 0.00541854 Number of OC*N* crossed with Molecular_Depth -0.89174336 0.117117 7.61415 4.6427E-13 Number of C(H)(H)(H)C(H)(H)O crossed with Number of C(=O)OC(H)(H) -3.0158019 0.27378 11.0154 1.701E-23 Number of C(H)(H)(H)C(H)(H)O crossed with Number of C(=O)C* 2.114893 0.561954 3.76346 0.000206211 Number of C(H)=C crossed with Molecular_Depth 0.79045659 0.141694 5.57862 0.0000000596001 Molecular_Depth crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H) 2.6869891 0.580233 4.63088 0.00000570144 Number of N*C*C(H)(H)(H) 11.522488 2.90215 3.97033 0.0000924242 Number of N!C!(H)C!(H) 2.0552824 0.576733 3.56366 0.000433347 Number of C(H)C* 1.5112685 0.542852 2.78394 0.00575563 Number of C(H)(H)(H)S -2.8797865 0.198239 14.5268 1.33958E-35 Number of C(H)(=O)C(H)(H)S 1.8298464 0.506028 3.6161 0.000357718 Number of N!C! 1.2043663 0.417662 2.88359 0.00425318 Number of OC(H)(H)(H) 1.0603263 0.33957 3.12255 0.00199084 Number of N(H)(H)(NH2) -2.0566735 0.473342 4.34501 0.000019834 Number of C(H)(H)(SH)C(H)(H)C(H)(H) 1.2680944 0.549931 2.30592 0.0218847 Number of C(H)(=O)C(H)(H)(H) -1.6150885 0.495954 3.25653 0.00127417 Number of C(H)(=O)C(H)(H) -0.64007342 0.253048 2.52945 0.0120021 Number of C(H)C(H)(H)(H) 2.5840442 0.846801 3.05154 0.00250702 Number of C(H)C(H)(H)O -1.4873494 0.419305 3.54718 0.000460063 Number of C(=O)C(H)(H)C(H)(H) -0.59579128 0.168514 3.53557 0.000479802 Number of SC* -1.3688349 0.497878 2.74934 0.00638085 Number of C(H)(H)(H)C(=O) -3.5904827 0.40211 8.92912 7.24067E-17 Number of C(H)(H)C(H)(H)C(H)(H)(OH) -1.3081248 0.330195 3.96168 0.0000956433 Number of C(H)(OH)C(H)(H)C(H)(H) -1.722393 0.39308 4.38178 0.0000169537 Molecular_Width -0.23402327 0.0569404 4.10997 0.0000527512 Number of C(=O)C!(H) 3.3138227 0.392706 8.43842 2.089E-15 Number of C*(OH)C*(H) -0.42949051 0.121936 3.52225 0.000503425 Number of C(H)(H)=C! 2.5648565 0.463619 5.53225 0.0000000756057 Number of C(H)(H)(H)C!C(H)(H)(H) -2.1082947 0.422009 4.99585 0.00000106242 Number of C(H)(H)(H)C(H)=C(H) -1.2527013 0.27583 4.54157 0.00000847224 Number of C!(H)(H)C!(H)C! 1.6805979 0.35897 4.68172 0.00000453819 Number of C!(H)C!(H) -1.0060989 0.29364 3.4263 0.000708678 Number of C!(H)(H)C!(H)(H)C!(H)(H) 0.51227796 0.149388 3.42918 0.000701521 Number of C(=O)C(H)(H)(H) 0.47097743 0.13436 3.50534 0.000534991 Number of C(H)(H)(H)C*C*(H) -0.60195512 0.250693 2.40116 0.0170299 Number of C(H)(OH)C(H)(H)(H) 2.6397779 0.464458 5.68356 0.0000000346068 Number of C*(H)C*C(H) -0.77917385 0.282661 2.75656 0.00624542 Atom_Distance_2_3 crossed with Number of N*C*C(H)(H) -0.25208056 0.0962498 2.61902 0.00932421 Number of C(=O)C(H) crossed with Number of C(H)=C 1.1989872 0.260749 4.59824 0.00000659388 Atom_Distance_1_2 crossed with Molecular_Length 0.015070194 0.00289122 5.2124 0.000000374558 Atom_Distance_1_2 crossed with Number of C(H)(H)(H)O -0.49233067 0.139729 3.52346 0.000501235 Molecular_Length crossed with Number of C(H)(H)(H)C(H)(H)C(H)(H) -0.22361903 0.062087 3.6017 0.00037714 Molecular_Length crossed with Number of N*C*C(H)(H)(H) -1.3853987 0.337749 4.10186 0.0000545212 Number of C(H)=C(H)C(H)(H) crossed with Atom_Distance_2_3 crossed with Number of C(H)(=O)C(H)(H) 0.41064677 0.0981845 4.1824 0.0000392012 Number of C(H)(H) crossed with Number of N*C*(H)C*(H) -1.470322 0.517438 2.84154 0.00483713 Number of C(H)(H)(H)C(H)(H)C(H)(H) crossed with Number of C(H)(H)C(H)(H)C(H)(H)(OH) 1.3510219 0.57606 2.34528 0.0197479 Number of C(H)(H)(H)C(H)(H)O crossed with Number of C(=O)OC(H)(H) crossed with Number of C(=O)C(H)(H)C(H)(H) -0.79380703 0.345493 2.29761 0.0223608 ------------------------------------------------------------------ note: response variable: log10_of_Odor_Threshold_ppb Printout of response values, predicted values and residuals: observed predicted residual acetaldehyde 1.8260748 1.8260748 -3.3373304E-13 acetic acid -0.13076828 -0.13076828 -3.808065E-13 acetoin 2.90309 2.6869943 0.21609572 acetone 5.6989698 5.5055566 0.1934133 acetophenone 1.8129133 1.5081794 0.30473396 2-acetylfuran 4 3.6376534 0.36234656 2-acetylpyrazine 1.7923917 2.0105057 -0.2181139 2-acetylpyridine 1.2787536 1.5692755 -0.29052195 2-acetylpyrroline -1 -1 -4.6873616E-13 (-)-Ambrox isomer -0.52287877 -0.26750323 -0.25537553 (+)-Ambrox isomer 0.60206002 0.12990938 0.47215059 DL-Ambrox isomer -0.22184876 0.12990938 -0.35175812 anisole 1.69897 1.69897 -1.9451107E-13 benzaldehyde 3.230449 3.3662064 -0.13575746 benzenethiol 4.1303339 4.5588808 -0.42854702 benzothiazole 1.90309 1.8580971 0.044992853 benzyl alcohol 4 3.9809585 0.019041488 bornyl acetate 1.8750613 2.0776772 -0.2026159 1-butanethiol 0.77815127 0.77815127 -3.250733E-13 1-butanol 2.6989701 2.361552 0.33741808 2-butanone 4.6989698 4.8388314 -0.13986124 butyl acetate 1.819544 1.223345 0.59619886 butylamine 4.6989698 4.6989698 -3.7481129E-13 butyl butanoate 2 2.5741689 -0.57416886 butyl hexanoate 2.845098 3.2639203 -0.41882232 butyl isobutyrate 1.90309 1.4484214 0.45466858 n-butyl-2-methylbutyrate 1.230449 1.1633357 0.067113206 n-butylpropanoate 2.0492179 2.4402971 -0.39107907 butyraldehyde 1.3645509 1.4981649 -0.13361391 butyric acid 2.3802114 2.3802114 -9.7566399E-13 (-)-carvone 1.69897 1.8349477 -0.13597775 beta-caryophyllene 1.80618 2.2149804 -0.40880045 1,8-cineole 1.0791812 0.79515851 0.28402278 cis-3-hexenal -0.60206002 -0.47891814 -0.12314186 cis-3-hexen-1-ol 1.845098 0.77811635 1.0669817 (-)-cis-2-methyl-4-propyl-1,0.60206002 0.369113 0.23294699 (+)-cis-2-methyl-4-propyl-1,0.30103001 0.369113 -0.068083003 citral - geraniol isomer 1.50515 1.50515 -5.1336713E-13 citral - neral cis isomer 1.4771212 1.311542 0.16557923 (+)-citronellol 1.60206 1.5666466 0.035413433 beta-cyclocitral 0.69897002 0.38316301 0.31580698 beta-damascenone -2.6989701 -2.0496874 -0.64928263 (-)-alpha-damascone 0.17609125 0.4428803 -0.26678905 (+)-alpha-damascone 2 1.7160904 0.28390953 alpha-damascone 1.69897 1.7160904 -0.017120469 decanal 0.021189298 0.069780387 -0.048591089 decanoic acid 4 3.4882891 0.51171094 2-decenal -0.45593196 -0.37769759 -0.07823436 dec-7-en-5-olide 3.3010299 2.9866662 0.31436378 delta-decalactone 2 1.9726099 0.027390165 delta-octalactone 2.6020601 1.8665347 0.73552525 delta-undecalactone 2.1760912 2.0117788 0.16431248 diallyl sulfide 1.5118834 2.1988254 -0.68694204 2,6-dimethoxyphenol 3.2671716 2.9489374 0.31823432 3,4-dimethyl-1,2-cyclopentad1.2671717 1.6104132 -0.34324151 3,5-dimethyl-1,2-cyclopentad3 3.3581102 -0.35811016 dimethyl disulfide 0.78247261 0.78247261 -3.8069548E-13 4,5-dimethyl-3-hydroxy-2(5H)-1.39794 -2.1989701 0.80102998 2,5-dimethyl-4-methoxy-3(2H)-1.5228788 -1.5228788 -4.3254289E-13 2,3-dimethylpyrazine 4.2430382 4.2463264 -0.0032882818 2,5-dimethylpyrazine 3.1139433 2.9128461 0.20109735 2,6-dimethylpyrazine 3.6627579 3.6178589 0.044898868 dimethyl sulfide -0.18708664 -0.19294026 0.0058536227 4,5-dimethylthiazole 2.6766937 2.4926753 0.18401821 dimethyl trisulfide -2.1249387 -1.985113 -0.13982576 2,3-dioxobutane 0.6434527 0.85954839 -0.21609572 dodecanal 0.30103001 0.18564573 0.11538427 dodecanoic acid 4 3.8513033 0.14869654 2-ethoxy3-methylpyrazine -0.096910015 -0.23079112 0.13388111 2-ethoxy-5-propenylphenol 2.6020601 2.4447732 0.15728672 ethyl acetate 3.3983741 3.4153302 -0.016955992 ethyl acrylate 1.8260748 1.8260748 -5.0937032E-11 ethyl alcohol 5 4.9463606 0.053639393 ethylbenzoate 1.7781513 1.7781513 -4.0145665E-13 ethyl butanoate 0 0.083767436 -0.083767436 2-ethyl-3,5-dimethylpryazine0 -0.047491126 0.047491126 2-ethyl-3-6-dimethylpyrazine0.43136376 0.59724832 -0.16588452 3-ethyl-2,6-dimethylpyrazine0 0.047491126 -0.047491126 ethylene dichloride 1.7520485 1.7520485 -3.8058445E-13 4-ethylguaiacol 1.69897 1.6950113 0.0039587356 ethyl heptanoate 0.34242269 0.13514225 0.20728044 ethyl hexanoate 0 0.31627762 -0.31627762 2-ethyl-1-hexanol 5.4313636 5.4313636 -4.858336E-13 2-ethyl-4-hydroxy-5-methyl-21.6334685 1.6334685 -4.7517545E-13 5-ethyl-3-hydroxy-4-methyl-2-5 -5 -4.6540549E-13 ethyl isobutyrate -1 -0.62192768 -0.37807232 ethyl lactate 4.1461282 4.1461282 -3.3573144E-13 2-ethyl-3-methoxypyrazine -0.38457605 -0.42323151 0.03865546 ethyl-2-methylbutyrate -0.69897002 -1.0351514 0.33618137 2-ethyl-5-methylpyrazine 2 2.1806722 -0.18067218 3-ethyl-2-methylpyrazine 2.1139433 2.0891535 0.024789896 5-ethyl-2-methylpyridine 4.2787538 4.2787538 -2.2737368E-13 ethyl-3-methylthiopropionate1 1.0901949 -0.090194888 ethyl pentanoate 0.51188338 0.22892386 0.28295949 ethyl phenylacetate 2.8129134 2.8129134 -3.3972825E-13 ethyl propionate 1 0.94115305 0.058846928 2-ethylpyrazine 4.1461282 4.288383 -0.1422549 ethyl vanillin 2 1.8642426 0.13575746 eugenol 1.2552725 0.73602116 0.51925135 farnesol 1.30103 1.5744652 -0.27343515 formic acid 5.6532125 5.9187956 -0.26558328 furfural 4.1139436 4.1649132 -0.050969988 furfuryl mercaptan -2.3010299 -2.1310673 -0.16996266 gamma-decalactone 1.0413927 1.0121585 0.029234219 gamma-dodecalactone 0.84509802 1.0380558 -0.19295773 gamma-heptalactone 2.6020601 3.0128846 -0.41082469 gamma-hexalactone 3.2041199 3.437938 -0.23381791 gamma-octalactone 0.84509802 1.1977777 -0.35267967 geraniol 1.7596679 1.8872769 -0.12760906 geranyl acetate 0.95424253 1.0601805 -0.10593805 geranyl acetone 1.7781513 1.6542068 0.12394453 geranyl isobutyrate 1.1139433 1.4596745 -0.34573108 geranyl propionate 1 0.54833084 0.45166913 heptanal 0.47712126 0.33894986 0.13817139 heptanoic acid 3.4771214 3.6868794 -0.20975813 1-heptanol 0.47712126 0.81453931 -0.33741808 2-heptanone 3.1958997 2.977252 0.21864776 (E)-4-heptenal 1.5440681 1.075799 0.46826908 3-hepten-2-one 1.748188 1.764852 -0.016664 heptyl isobutyrate 1.1139433 0.87077624 0.24316712 hexanal 0.67669362 0.88298309 -0.20628946 hexanoic acid 3.4771214 3.1328363 0.34428492 1-hexanol 3.3979399 3.3823903 0.015549646 hexyl acetate 0.30103001 0.91303593 -0.61200595 hexyl butyrate 2.3979399 1.715205 0.68273509 hexyl isobutyrate 0.9777236 1.0314225 -0.053698882 hexyl-2-methylbutanoate 1.3424227 0.78586197 0.5565607 hexyl propanoate 0.90309 1.0150325 -0.11194258 hydrazine 3.5682018 3.5682018 -3.7170267E-13 hydroxydecadienoic acid lact2.1760912 1.8025061 0.37358519 hydroxydihydrotheaspirane -0.69897002 -0.69897002 -4.9293902E-13 4-(p-hydroxyphenyl)-2-butano2 1.3543944 0.64560556 indole 2.1461279 2.1461279 -3.7658765E-13 beta-ionone -2.154902 -2.154902 -5.1114668E-13 isoamyl acetate 0.30103001 1.171849 -0.87081897 isoamyl alcohol 0.43933269 0.44151297 -0.0021802709 isobutyl acetate 1.819544 1.3866774 0.43286654 isobutyl alcohol 3.845098 3.5360963 0.30900177 isobutyl isobutyrate 1.4771212 1.5203261 -0.043204896 2-isobutyl-3-methoxypyrazine-2.0457575 -1.9791751 -0.066582441 2-isobutyl-3-methylpyrazine 1.916454 1.6062362 0.31021771 2-isobutylthiazole 0.43933269 0.6501407 -0.21080802 isobutyric acid 3.9084849 3.7219033 0.18658175 isopropylbenzene 1.5622928 1.5622928 -5.3668181E-13 d-limonene 1 0.97764617 0.022353832 linalool 0.77815127 1.3433479 -0.56519669 maltol 4.5440679 4.3523836 0.19168431 p-menthan-3-one 2.230449 1.7172939 0.51315504 1-p-menthene-8-thiol -4 -4 -4.2588155E-13 2-methoxy-3-isopropylpyrazin0.69905686 0.35838106 0.3406758 2-methoxy-5-isopropylpyrazin1 1.3406758 -0.3406758 2-methoxy-4-methylphenol 1.9542425 1.9095787 0.044663873 2-methoxy-3-methylpyrazine 0.69897002 0.79515713 -0.09618713 5-methoxy-3-methylpyrazine 1.1760913 1.3795222 -0.20343095 6-methoxy-3-methylpyrazine 0.95424253 0.79031193 0.16393058 o-methoxyphenol 1.0791812 1.6950113 -0.61583 2-methoxypyrazine 2.7403626 2.2360649 0.50429785 2-methoxy-3-sec-butylpyrazin-3 -2.6495571 -0.3504428 4-methoxy-5-thiazoleethanol 4.0334239 3.8995426 0.13388111 2-methoxy-4-vinylphenol 0.47712126 0.79448092 -0.31735966 4-methylacetophenone -1.5686362 -1.5686362 -4.1322501E-13 3-methylbutanoic acid 2.6127839 2.5511031 0.06168079 2-methylbutylacetate 0.69897002 0.92467499 -0.22570497 2-methylbutyraldehyde 0 -0.31285217 0.31285217 3-methylbutyraldehyde 0.041392684 0.11859992 -0.077207237 methyl butyrate 1.8325089 1.8792447 -0.046735737 methylcyclopentenolone 2.4771214 3.0569654 -0.57984418 methyleugenol 2.9138138 3.0379355 -0.12412166 methyl-2-furylmethyl disulfi-1.39794 -1.5237875 0.12584753 6-methyl-3,5-heptadien-2-one2.5797837 1.8883214 0.69146216 methyl heptanoate 0.60206002 0.47500783 0.12705214 6-methyl-5-hepten-2-ol 3.3010299 3.5171256 -0.21609572 6-methyl-5-hepten-2-one 1.69897 2.41749 -0.7185201 methyl hexanoate 1.8864907 1.7667096 0.11978115 methyl isobutryate 0.84509802 0.99668455 -0.1515865 methyl mercaptan -1.69897 -1.69897 -3.2951419E-13 methyl-2-methylbutyrate -0.60206002 -0.25801361 -0.34404638 4-methyl-2-(2-methylpropen-1-0.30103001 0.076577023 -0.37760702 methyl-3-methylthiopropionat2.2552724 2.1546025 0.10067005 methyl octanoate 2.3010299 1.9253745 0.37565547 methyl pentanoate 1.30103 1.7822306 -0.48120064 2-methylphenol 2.8129134 2.7938383 0.019075194 3-methylphenol 2.8325088 3.0828557 -0.25034681 4-methylphenol 1.7403626 2.0872831 -0.34692037 2-methylpropanal 0.079181246 0.23560734 -0.15642609 2-methyl-4-propyl-1,3-oxathi0.47712126 0.369113 0.10800826 2-methylpyrazine 5.7011619 5.8228841 -0.12172229 methyl salicylate 1.60206 1.3981581 0.2039019 2-methylthioacetaldehyde 1.20412 1.20412 -3.7592152E-13 2-(methylthiomethyl)-pyrazin1.30103 1.147226 0.153804 2-methylthio-3-methylpyrazin0.39794001 0.64767915 -0.24973914 methylthiomethypyrazine (mix0.60206002 0.35232085 0.24973914 3-(methylthio)-propanal -0.69897002 -0.67678761 -0.022182407 myrcene 1.1461281 0.48099422 0.66513383 myristic acid 4 3.8572736 0.14272633 nerol 2.4771214 1.8872769 0.58984435 (E,E)-2,4-nonadienal -1.0457575 -0.72007942 -0.32567808 (E,Z)-2,6-nonadienal -2 -1.494428 -0.50557202 nonanal 0 0.16260366 -0.16260366 nonanoic acid 3.4771214 3.4561427 0.020978652 1-nonanol 1.69897 1.7898746 -0.090904549 2-nonanone 2.0086002 1.765144 0.24345618 2-nonenal -0.045757491 0.077870138 -0.12362763 (-)-nootkatone 2.7781513 0.99110305 1.7870482 (+)-nootkatone -0.096910015 0.99105144 -1.0879614 octanal -0.15490197 0.15018249 -0.30508444 octanoic acid 3.4771214 3.9844401 -0.50731885 1-octanol 2.0791812 2.2781894 -0.19900809 2-octanone 1.69897 1.9434454 -0.24447544 3-octanone 1.447158 0.96220058 0.48495743 2-octenal 0.47712126 1.0670317 -0.58991051 1-octen-3-ol 0 -0.21609572 0.21609572 1-octen-3-one -2.3010299 -2.3010299 1.9251711E-11 octyl acetate 1.0791812 0.39971673 0.67946452 octyl-2-methylpropanoate 0.77815127 0.82024682 -0.04209559 omega-pentadecalactone 0.39794001 0.39794001 -6.1439742E-13 palmitic acid 4 4.0121212 -0.012121184 pentanal 1.4313638 0.78954166 0.6418221 pentanoic acid 3.4771214 3.5766187 -0.099497482 1-pentanol 3.6020601 3.6020601 -1.0045298E-12 2-pentanone 4.845098 4.2924323 0.55266571 2-pentenal 3.1760912 2.5340426 0.64204872 1-penten-3-ol 2.6020601 2.5674922 0.034567855 1-penten-3-one 0.060697839 0.060697839 -7.403806E-11 3-penten-2-one 0.17609125 0.50086218 -0.32477093 n-pentylbutanoate 2.3222194 2.1531601 0.16905917 2-pentylfuran 0.77815127 0.61252588 0.16562535 2-pentylpyridine -0.22184876 -0.22184876 -5.5200289E-13 2-phenethanol 2.9661417 3.026772 -0.060630362 phenol 3.7708521 3.6288295 0.14202265 phenylacetadehyde 0.60206002 0.88039929 -0.27833927 phenylacetic acid 4 3.9962592 0.0037406976 alpha-pinene 0.77815127 0.92016262 -0.14201139 beta-pinene 2.1461279 1.7373276 0.40880045 piperidine 4.8129134 4.7110581 0.10185542 propanal 1.3710679 1.4996191 -0.1285513 1-propanethiol 0.49136171 0.32139903 0.16996266 propanoic acid 4.3010302 4.2774582 0.023571663 1-propanol 3.9542425 4.0810971 -0.12685446 propyl butanoate 2.0827854 2.4079368 -0.32515138 propyl propanoate 1.7558749 1.9690151 -0.21314031 pyridine 3.3010299 3.6256433 -0.3246133 pyrrole 4.6954818 4.5980577 0.097423881 pyrrolidine 4.3053513 4.7404332 -0.43508178 quinoline 2.845098 2.8125479 0.032550141 alpha-sinensal -1.30103 -1.0799998 -0.22103021 sotolon (caramel furanone) -3 -2.1989701 -0.80102998 stearic acid 4.3010302 4.5000615 -0.1990314 styrene 2.863323 2.0415246 0.82179826 alpha-terpineol 2.5314789 2.8828394 -0.35136047 terpinolene 2.3010299 2.6335166 -0.33248645 2,3,5,6-tetramethylpyrazine 3.7403626 3.7403626 -4.156675E-13 trans-2-heptenal 1.1139433 0.98851651 0.12542684 trans-4-heptenal 0.73239374 1.1298099 -0.39741606 trans-2-hexenal 1.230449 1.1499264 0.080522448 trans,trans-2,4,decadienal -1.154902 -0.97145921 -0.18344276 trans, trans-2,4-hexadienal 1.5440681 0.83680356 0.70726448 trimethylamine -0.1426675 -0.1426675 -3.4047765E-13 2,2,6-trimethylcyclohexanone2 2.1922674 -0.19226739 2,4,5-trimethyl-3-oxazoline 3 3.1658151 -0.16581516 2,3,5-trimethylpyrazine 3.0413928 2.8755774 0.16581516 2,4,5-trimethylthiazole 1.69897 1.8829882 -0.18401821 undecanal 0.69897002 0.17959617 0.51937383 undecanoic acid 4 3.9690244 0.030975591 2-undecanone 0.84509802 1.8802538 -1.0351558 vanillin 2.0413928 1.9904227 0.050969988 4-vinylphenol 1 1.1637628 -0.16376281 ____________________________________________________________________ Molecular weight range used in building the models: 18.03779 - 284.4531 All atom types were considered... No included variables in the analysis. Probability cut-off: 0.05 Parms: 0.00001 ; 502530 ; 18.03779 ; 284.4531 Atom Based Model Analyzed the 3 most negatively charged atom(s) in molecule Did not restrict starting atom type. Included distances between atoms Restricted to starting atoms at least 3.5 angstroms or more apart. Did not restrict analysis to non-ionic molecules. Analysis depth was 3 atoms. Amalgamate H: 1 Amalgamate halogen: 1 Amalgamate OH, SH, NH2: 1 Amalgamate =O: 1 Amalgamate C=S: 1 Amalgamate #N: 1 Use 1/y: 0 Use y/mw: 0 Use Log10(y): 1 Use Cross-products and squares of x: 1 Divide x by each other: 0 Iterate the analysis 2 times. Molecular geometry check boxes: 1 0 1 0 0 1 1 1 Analysis Complete at: 10:02:51 PM 7/12/2021 ;