Skip to main content
. 2023 May 23;8(22):19708–19718. doi: 10.1021/acsomega.3c01348

Table 3. Structure of the Retention Database and Determined Values of the Retention Parameters of a Selection of Allergenic Fragrances, Triglycerides, PCBs, and PAHsa.

name CAS phase φ0 A errorA B errorB C errorC ΔHref
graphic file with name ao3c01348_m017.jpg
 ΔSref
graphic file with name ao3c01348_m018.jpg
 Tref
cinnamaldehyde 104-55-2 Rxi17SilMS 0.001 –82.062 0.65699 10,505 41.611 10.503 0.092476 –55,627 74.286 –80.181 0.17972 90
farnesol A 4602-84-0 Rxi17SilMS 0.001 –108.94 5.955 13,698 402.29 13.933 0.82925 –71,825 876.98 –107.01 2.0583 90
farnesol B 4602-84-0 Rxi17SilMS 0.001 –143.29 4.9454 15,819 337.2 18.806 0.68763 –74,741 757.59 –113.34 1.7679 90
geraniol 106-24-1 Rxi17SilMS 0.001 –88.825 2.3832 10,625 143.78 11.451 0.33807 –53,770 199.92 –82.087 0.49881 90
glyceryl tridecanoate 621-71-6 Rxi17SilMS 0.001 –394.74 65.672 41,657 5590.7 51.841 8.8180 –189,820 20186 –310.16 41.164 90
glyceryl trihexanoate 621-70-5 Rxi17SilMS 0.001 –188.84 20.960 22,064 1588.2 24.456 2.8654 –109,610 4636.7 –168.13 10.181 90
glyceryl trilaurate 538-24-9 Rxi17SilMS 0.001 –543.67 127.33 55,893 11394 71.568 16.969 –248,630 44256 –417.58 87.316 90
glyceryl trimyristin 555-45-3 Rxi17SilMS 0.001 –655.14 198.66 66,369 27435 86.428 25.872 –290,860 181970 –492.57 265.34 90
glyceryl trioctanoate 538-23-8 Rxi17SilMS 0.001 –211.38 27.344 25,948 2197.4 27.112 3.7033 –133,880 7159.8 –203.29 15.197 90
glyceryl tripalmitin 555-44-2 Rxi17SilMS 0.001 –493.02 661.79 53,703 529250 64.545 23.508 –251,620 4398400 –399.00 5293.9 90
iso E super A 54464-57-2 Rxi17SilMS 0.001 –94.965 2.4567 12,303 167.07 12.154 0.34177 –65,595 375.22 –92.836 0.87513 90
iso E super B 54464-57-2 Rxi17SilMS 0.001 –96.736 3.5892 12,420 243.95 12.407 0.49917 –65,801 531.2 –93.049 1.2494 90
iso E super C 54464-57-2 Rxi17SilMS 0.001 –96.021 5.5070 12,334 376.07 12.331 0.76535 –65,315 833.99 –91.485 1.9543 90
iso E super D 54464-57-2 Rxi17SilMS 0.001 –101.18 5.3862 12,802 368.57 13.014 0.74834 –67,148 823.79 –95.219 1.9272 90
limonene 138-86-3 Rxi17SilMS 0.001 –75.098 4.3818 83,93.5 240.6 9.8499 0.63146 –40,046 205.41 –59.733 0.54245 90
linalool 78-70-6 Rxi17SilMS 0.001 –83.176 2.6778 95,08.6 151.66 10.803 0.38383 –46,441 140.04 –72.290 0.36234 90
PCB 101 37680-73-2 Rxi5SilMS 0.002 –111.16 0.85969 14,804 66.924 14.179 0.11708 –80,277 209.05 –111.41 0.44911 90
PCB 138 35065-28-2 Rxi5SilMS 0.002 –107.39 2.4739 15,187 200.61 13.561 0.33499 –85,325 685.92 –115.53 1.4259 90
PCB 153 35065-27-1 Rxi5SilMS 0.002 –106.02 3.2438 14,985 260.39 13.377 0.43993 –84,199 874.59 –114.60 1.8301 90
PCB 180 35065-29-3 Rxi5SilMS 0.002 –95.041 5.9211 14,747 489.4 11.783 0.79956 –87,035 1731 –114.72 3.5510 90
PCB 28 7012-37-5 Rxi5SilMS 0.002 –101.55 2.2747 13,300 169.51 13.001 0.31176 –71,330 474.46 –98.992 1.0547 90
PCB 52 35693-99-3 Rxi5SilMS 0.002 –108.61 2.3285 14,057 175.54 13.925 0.31859 –74,832 506.49 –104.77 1.1160 90
benz[a]anthracene 56-55-3 ZB-PAH-CT 0.001 –17.543 48.568 9795.2 3816.2 0.92277 6.6114 –78,656 12497 –92.960 26.368 90
benzo[g,h,i]perylene 191-24-2 ZB-PAH-CT 0.001 –15.308 13.044 10,841 1125.3 0.57344 1.7504 –88,404 4257.1 –94.403 8.4867 90
dibenzo[a,h]anthracene 53-70-3 ZB-PAH-CT 0.001 –93.497 26.461 16,475 2300.0 11.327 3.5481 –10,2780 8853.9 –128.05 17.501 90
indeno[1,2,3-cd]pyrene 193-39-5 ZB-PAH-CT 0.001 –55.231 39.696 13,583 3436.5 6.0911 5.3263 –94,547 13175 –110.03 26.091 90
name CAS phase φ0 Tchar
graphic file with name ao3c01348_m019.jpg
 θchar
graphic file with name ao3c01348_m020.jpg
 ΔCp
graphic file with name ao3c01348_m021.jpg
 vHchar
graphic file with name ao3c01348_m022.jpg
 ΔSchar
graphic file with name ao3c01348_m023.jpg
cinnamaldehyde 104-55-2 Rxi17SilMS 0.001 174.33 0.012622 34.497 0.025762 87.329 0.76889 –48262 36.144 –61.944 0.0806
farnesol A 4602-84-0 Rxi17SilMS 0.001 210.18 0.075096 33.545 0.16568 115.85 6.8948 –57,903 286.56 –73.892 0.59201
farnesol B 4602-84-0 Rxi17SilMS 0.001 215.35 0.069363 35.982 0.15936 156.36 5.7173 –55,141 244.72 –66.971 0.50020
geraniol 106-24-1 Rxi17SilMS 0.001 150.5 0.032493 31.082 0.067725 95.209 2.8109 –48,010 104.87 –67.417 0.24708
glyceryl tridecanoate 621-71-6 Rxi17SilMS 0.001 357.50 1.20 44.375 2.8054 431.03 73.317 –74,520 4719.7 –72.255 7.4737
glyceryl trihexanoate 621-70-5 Rxi17SilMS 0.001 279.28 0.36766 35.679 0.53451 203.34 23.824 –71,117 1069.6 –82.828 1.9305
glyceryl trilaurate 538-24-9 Rxi17SilMS 0.001 393.69 3.3938 54.435 8.6086 595.05 141.09 –67,920 10764 –55.946 16.116
glyceryl trimyristin 555-45-3 Rxi17SilMS 0.001 471.37 130.28 274.27 2095.4 718.60 215.11 –16,804 128520 23.337 172.49
glyceryl trioctanoate 538-23-8 Rxi17SilMS 0.001 318.75 0.27448 35.386 0.54949 225.42 30.791 –82,318 1280.5 –93.167 2.1606
glyceryl tripalmitin 555-44-2 Rxi17SilMS 0.001 556.97 5727.5 5634.7 17350000 536.66 195.45 –10,16.8 3131000 44.683 3771.7
iso E super A 54464-57-2 Rxi17SilMS 0.001 213.41 0.043614 37.053 0.092552 101.05 2.8417 –53,123 133.03 –63.273 0.27289
iso E super B 54464-57-2 Rxi17SilMS 0.001 214.72 0.025811 37.385 0.084073 103.16 4.1503 –52,935 119.17 –62.594 0.24407
iso E super C 54464-57-2 Rxi17SilMS 0.001 217.20 0.046149 38.245 0.14648 102.52 6.3635 –52,274 200.45 –60.696 0.40842
iso E super D 54464-57-2 Rxi17SilMS 0.001 218.27 0.047197 37.694 0.14396 108.20 6.222 –53,269 203.7 –62.489 0.41412
limonene 138-86-3 Rxi17SilMS 0.001 106.20 0.05929 30.903 0.1486 81.897 5.2502 –38,719 186.58 –56.158 0.49107
linalool 78-70-6 Rxi17SilMS 0.001 120.72 0.029744 29.529 0.067299 89.817 3.1914 –43,682 99.774 –64.996 0.25290
PCB 101 37680-73-2 Rxi5SilMS 0.002 294.81 0.023455 47.780 0.053172 117.89 0.97344 –56,132 62.638 –58.687 0.11006
PCB 138 35065-28-2 Rxi5SilMS 0.002 318.7 0.12712 48.915 0.20645 112.75 2.7853 –59,539 252.59 –60.455 0.42514
PCB 153 35065-27-1 Rxi5SilMS 0.002 312.05 0.16064 47.854 0.25766 111.22 3.6578 –59,502 322.03 –61.532 0.54816
PCB 180 35065-29-3 Rxi5SilMS 0.002 330.90 0.33185 47.826 0.48932 97.972 6.6479 –63,433 652.73 –64.868 1.0760
PCB 28 7012-37-5 Rxi5SilMS 0.002 269.33 0.052128 47.105 0.085008 108.10 2.5921 –51,944 94.272 –55.609 0.17305
PCB 52 35693-99-3 Rxi5SilMS 0.002 276.10 0.050548 47.072 0.10184 115.78 2.6489 –53,285 115.7 –56.871 0.21008
benz[a]anthracene 56-55-3 ZB-PAH-CT 0.001 296.00 2.5171 34.944 2.3759 7.6724 54.97 –77,075 5284.5 –89.513 9.2267
benzo[g,h,i]perylene 191-24-2 ZB-PAH-CT 0.001 359.69 0.82067 38.222 0.71626 4.7678 14.553 –87,118 1648.1 –91.755 2.5859
dibenzo[a,h]anthracene 53-70-3 ZB-PAH-CT 0.001 362.95 2.0216 43.648 2.0490 94.176 29.501 –77,076 3651.2 –75.261 5,7012
indeno[1,2,3-cd]pyrene 193-39-5 ZB-PAH-CT 0.001 359.73 3.0879 41.172 2.7876 50.644 44.285 –80,886 5533.2 –81.899 8.6760
name CAS phase φ0 N R2 χ2
graphic file with name ao3c01348_m024.jpg
 source flag category 1 category 2
cinnamaldehyde 104-55-2 Rxi17SilMS 0.001 8 1 6.5340 × 10–7 1.3068 × 10–7 this work   aldehyde allergenic fragrances
farnesol A 4602-84-0 Rxi17SilMS 0.001 8 0.99999 3.6088 × 10–5 7.2175 × 10–6 this work   allergenic fragrances  
farnesol B 4602-84-0 Rxi17SilMS 0.001 9 0.99999 5.2339 × 10–5 8.7231 × 10–6 this work   allergenic fragrances  
geraniol 106-24-1 Rxi17SilMS 0.001 9 1 2.2404 × 10–5 3.7340 × 10–6 this work   terpene allergenic fragrances
glyceryl tridecanoate 621-71-6 Rxi17SilMS 0.001 24 0.99636 8.3195 × 10–2 3.9617 × 10–3 this work   triglyceride  
glyceryl trihexanoate 621-70-5 Rxi17SilMS 0.001 14 0.99968 9.3626 × 10–3 8.5115 × 10–4 this work   triglyceride  
glyceryl trilaurate 538-24-9 Rxi17SilMS 0.001 13 0.99883 3.9493 × 10–3 3.9493 × 10–4 this work   triglyceride  
glyceryl trimyristin 555-45-3 Rxi17SilMS 0.001 13 0.99916 9.1803 × 10–3 9.1803 × 10–4 this work θchar > 100 °C triglyceride  
glyceryl trioctanoate 538-23-8 Rxi17SilMS 0.001 20 0.99958 1.4787 × 10–2 8.6984 × 10–4 this work   triglyceride  
glyceryl tripalmitin 555-44-2 Rxi17SilMS 0.001 9 0.99897 3.4491 × 10–3 5.7485 × 10–4 this work θchar > 100 °C triglyceride  
iso E super A 54464-57-2 Rxi17SilMS 0.001 10 1 2.7114 × 10–5 3.8735 × 10–6 this work   allergenic fragrances  
iso E super B 54464-57-2 Rxi17SilMS 0.001 7 1 4.5734 × 10–6 1.1434 × 10–6 this work   allergenic fragrances  
iso E super C 54464-57-2 Rxi17SilMS 0.001 7 1 1.0752 × 10–5 2.6879 × 10–6 this work   allergenic fragrances  
iso E super D 54464-57-2 Rxi17SilMS 0.001 7 1 1.0279 × 10–5 2.5697 × 10–6 this work   allergenic fragrances  
limonene 138-86-3 Rxi17SilMS 0.001 5 1 4.0222 × 10–6 2.0111 × 10–6 this work   terpene allergenic fragrances
linalool 78-70-6 Rxi17SilMS 0.001 8 1 1.7043 × 10–5 3.4086 × 10–6 this work   allergenic fragrances terpene
PCB 101 37680-73-2 Rxi5SilMS 0.002 10 1 5.0424 × 10–6 7.2034 × 10–7 this work   PCB  
PCB 138 35065-28-2 Rxi5SilMS 0.002 11 1 4.0017 × 10–5 5.0021 × 10–6 this work   PCB  
PCB 153 35065-27-1 Rxi5SilMS 0.002 10 1 4.1581 × 10–5 5.9401 × 10–6 this work   PCB  
PCB 180 35065-29-3 Rxi5SilMS 0.002 9 0.99999 8.5642 × 10–5 1.4274 × 10–5 this work   PCB  
PCB 28 7012-37-5 Rxi5SilMS 0.002 11 0.99999 5.4783 × 10–5 6.8479 × 10–6 this work   PCB  
PCB 52 35693-99-3 Rxi5SilMS 0.002 12 0.99999 6.5045 × 10–5 7.2273 × 10–6 this work   PCB  
benz[a]anthracene 56-55-3 ZB-PAH-CT 0.001 8 0.99975 1.5696 × 10–3 3.1392 × 10–4 this work   PAH  
benzo[g,h,i]perylene 191-24-2 ZB-PAH-CT 0.001 8 0.99999 7.7010 × 10–5 1.5402 × 10–5 this work   PAH  
dibenzo[a,h]anthracene 53-70-3 ZB-PAH-CT 0.001 8 0.99994 3.1643 × 10–4 6.3287 × 10–5 this work   PAH  
indeno[1,2,3-cd]pyrene 193-39-5 ZB-PAH-CT 0.001 15 0.9996 4.1942 × 10–3 3.4952 × 10–4 this work   PAH  
a

For each entry, N gives the number of measurement points which were used for the fit. φ0 is the dimensionless film thickness with φ0 = 1/4β.