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. 2017 Oct 24;7(4):54. doi: 10.3390/metabo7040054

Table 2.

Variable importance on projection (VIP) scores of the twenty most important molecular descriptors (MD) for each chromatographic system.

BEH Amide Acid BEH Amide Moderately Acid BEH Amide Neutral Amide Acid Amide Moderately Acid Amide Neutral
MD VIP MD VIP MD VIP MD VIP MD VIP MD VIP
EEig10r 13.4 RTe 9.62 Mor24u 8.80 G2p 12.3 Mor02e 8.27 Mor31e 13.8
MWC03 11.5 BELe3 7.92 Mor24e 8.62 G2m 11.5 ESpm02x 7.89 Mor31u 13.8
Mor31e 9.76 BLTD48 7.92 RDF080v 7.95 G2u 11.1 Mor31u 6.76 Mor08u 9.85
GATS2v 8.72 BLTA96 7.89 GATS2e 6.10 G2v 11.1 Mor31e 6.70 Mor08e 8.85
GATS2p 8.66 Mor08u 7.84 BELe3 5.64 G2e 11.0 Mor10m 6.61 EPS1 7.04
Mor31u 8.56 Mor24u 7.19 BLTA96 5.61 Mor31e 9.29 ESpm09d 5.87 Mor06m 6.08
Mor02p 8.50 Lop 6.69 BLTD48 5.61 BELe2 9.05 GATS2e 5.81 GATS6v 6.00
GATS2m 8.33 G3v 6.63 ESpm09x 5.00 Mor02p 8.74 Mor06m 5.74 Mor15v 5.79
ESpm05d 8.08 Mor08e 6.59 ESpm14d 4.980 Mor31u 8.45 RDF020p 5.54 Mor08p 5.64
Mor06m 8.04 G3p 6.57 Mor19e 4.87 BEHp1 7.32 CIC0 5.41 Mor15p 5.50
MATS4m 7.45 G3u 6.39 R4e 4.76 G1u 6.99 Mor08u 5.39 Mor10m 5.40
MATS4e 6.74 G3s 6.29 TIC4 4.73 G1e 6.64 WA 5.32 RDF080m 5.31
MATS4v 6.44 G3e 6.27 Mor08u 4.71 G1m 6.60 Mor08e 5.08 GATS2v 5.00
Mor16e 5.39 Mor10p 6.05 TIC3 4.59 G1p 6.48 R5e 4.98 Mor10v 4.64
GATS4v 5.35 Mor24e 6.02 AAC 4.56 G1v 6.45 RTm 4.80 RTm 4.54
HVcpx 5.33 G3m 5.91 IC0 4.56 MWC03 6.21 Mor01m 4.74 Mor08v 4.52
SP03 5.23 Mor10v 5.54 piID 4.49 BELp2 6.10 VDA 4.68 ESpm14x 4.48
Mor17e 5.16 RDF075m 5.39 ESpm02u 4.41 Mor10m 5.25 RDF070u 4.64 RBN 4.47
MATS4p 4.92 VRp2 5.37 Mor19u 4.41 HVcpx 5.22 Mor19u 4.30 ALOGP 4.32
GATS2e 4.71 VRv2 5.37 ESpm12r 4.41 MATS4m 5.15 RBN 4.27 Mor19u 4.32
Zwitterionic Acid Zwitterionic Moderately Acid Zwitterionic Neutral Diol Acid Diol Moderately Acid Diol Neutral
MD VIP MD VIP MD VIP MD VIP MD VIP MD VIP
MATS7v 9.20 EEig10r 7.99 MATS4m 1.11 ESpm09d 1.50 G(O..O) 9.65 Ui 6.84
Mor24u 8.03 L3u 7.07 MATS4e 1.00 ESpm02r 1.42 IC3 8.52 ESpm07d 6.54
HTv 7.87 Mor18e 6.69 MATS4v 9.75 ESpm06d 1.12 ATS3m 7.82 J 6.49
Mor24e 7.42 TIC4 6.65 Mor31e 7.65 ESpm13d 7.21 T(O..O) 7.66 ESpm01d 6.41
BELe3 6.72 TIC3 6.40 Mor31u 7.51 RTe 7.08 nO 7.64 nDB 6.13
BLTD4 6.52 TIC5 6.22 GATS1m 7.05 MWC05 7.05 EEig10d 7.46 MWC04 6.05
BELe3 6.51 Mor01m 6.22 EEig10r 6.36 GNar 6.88 J 7.25 Mor23u 5.44
BLTA96 6.48 Lop 5.92 MATS4p 6.24 ATS1p 6.30 ESpm14r 7.12 Mor23e 5.28
Mor08e 5.52 ESpm11x 5.49 ESpm05u 6.11 ATS3m 6.26 MWC04 6.61 ESpm14r 5.21
Mor10p 5.29 GATS2e 5.26 HATS3u 6.09 ESpm14d 6.25 ESpm01d 6.50 ESpm13d 4.77
Mor15p 5.29 Mor31e 5.22 Jhetm 5.75 MLOGP 5.83 nDB 6.41 RDF040m 4.67
MLOGP 5.11 VRv1 5.17 ADDD 5.33 GATS2e 5.78 H0p 6.20 GGI2 4.65
Lop 5.09 Mor31u 4.96 MLOGP 5.31 MATS6p 5.23 ESpm07d 6.16 SPAN 4.65
Mor10v 5.05 ATS2p 4.95 GATS2p 5.23 MATS7v 5.21 AMW 5.93 ATS3m 4.62
Mor31e 4.98 Mor24u 4.95 Mor15p 5.08 ATS1m 5.19 X1sol 5.90 RARS 4.61
Mor15v 4.87 L3e 4.92 Mor07u 4.95 RARS 4.91 AECC 5.79 EEig09d 4.61
VRp2 4.74 ICR 4.82 GATS2v 4.92 Mor24e 4.85 Mor02p 5.73 QXXv 4.58
VRv2 4.74 ESpm08u 4.80 MATS6e 4.78 GATS2m 4.78 Ui 5.68 Mor21u 4.21
Mor31u 4.63 ESpm10x 4.72 GATS2m 4.77 CIC1 4.78 HDcpx 5.08 ALOGP 4.17
Mor03u 4.60 Mor08e 4.64 RBN 4.75 L2e 4.67 ESpm13d 5.03 EEig10x 4.12

Note: Bold format is used to highlight those MDs appearing in more than one chromatographic system.