Online Resource 2 the Meanings and Types of All 165 Descriptors Used in This Study

Online Resource 2 The meanings and types of all 165 descriptors used in this study

Article title: / QSRR Study on Flavor Compounds of Diverse Structures on Different Columns with the Help of New Chemometric Methods
Journal name: / Chromatographia
Author names: / Xian Chen, Hong-Dong Li, Fang-Qiu Guo, Jun Yan, Dong-Sheng Cao, Yi-Zeng Liang
Affiliation: / Research center of modernization of traditional Chinese medicines, Central South University, Changsha 410083, P. R. China
Corresponding author: / Prof. Yi-Zeng Liang, Email:
No. / Name / Meaning / Type
1 / Chi3ch / Simple molecular connectivity Chi indices for cycles of 3 / Topological structural
2 / Chiv3c / Valence molecular connectivity Chi index for three cluster / Topological chemistry
3 / kappa3 / Molecular shape Kappa index for 3 bonded fragment / Topological structural
4 / Chi5ch / Simple molecular connectivity Chi indices for cycles of 5 / Topological structural
5 / kappa2 / Molecular shape Kappa index for 2 bonded fragment / Topological structural
6 / Chi4c / Simple molecular connectivity Chi indices for four cluster / Topological structural
7 / QNmin / Most negative charge on N atoms / Charge descriptors
8 / Mpc / Mean of positive charges(PM6) / Charge descriptors
9 / SPP / Submolecular polarity parameter / Charge descriptors
10 / Platt / Platt number / Topological structural
11 / naccr / Number of H-bond acceptors / Constitutional
12 / nsb / Number of single bonds / Constitutional
13 / Pol / Polarity number / Topological structural
14 / Qindex / Quadratic index / Topological structural
15 / kappa1 / Molecular shape Kappa index for 1-3 bonded fragment / Topological structural
16 / DS / The difference between maximum and minimum Estate / Topological chemistry
17 / IC0 / information content index (neighborhood symmetry of 0 order) / Topological chemistry
18 / AWeight / Average molecular weight / Constitutional
19 / Chiv6ch / Valence molecular connectivity Chi index for cycles of 6 / Topological chemistry
20 / Tac / total of absolute charges / Charge descriptors
21 / Chiv4ch / Valence molecular connectivity Chi index for cycles of 4 / Topological chemistry
22 / IC4 / information content index (neighborhood symmetry of 4 order) / Topological chemistry
23 / TPSA / Topological polarity surface area / Molecular property
24 / Chiv9 / Valence molecular connectivity Chi index for path order 9 / Topological chemistry
25 / Chiv8 / Valence molecular connectivity Chi index for path order 8 / Topological chemistry
26 / Chiv5 / Valence molecular connectivity Chi index for path order 5 / Topological chemistry
27 / Chiv4 / Valence molecular connectivity Chi index for path order 4 / Topological chemistry
28 / Chiv7 / Valence molecular connectivity Chi index for path order 7 / Topological chemistry
29 / Chiv6 / Valence molecular connectivity Chi index for path order 6 / Topological chemistry
30 / Chiv1 / Valence molecular connectivity Chi index for path order 1 / Topological chemistry
31 / Chiv0 / Valence molecular connectivity Chi index for path order 0 / Topological chemistry
32 / Chiv3 / Valence molecular connectivity Chi index for path order 3 / Topological chemistry
33 / Chiv2 / Valence molecular connectivity Chi index for path order 2 / Topological chemistry
34 / Smin / The minimum Estate value in a molecule / Topological chemistry
35 / Save / Mean Estate indices of all atoms in a molecule / Topological chemistry
36 / Chi8 / Simple molecular connectivity Chi indices for path order 8 / Topological structural
37 / Chi9 / Simple molecular connectivity Chi indices for path order 9 / Topological structural
38 / Chi2 / Simple molecular connectivity Chi indices for path order 2 / Topological structural
39 / Chi3 / Simple molecular connectivity Chi indices for path order 3 / Topological structural
40 / Chi0 / Simple molecular connectivity Chi indices for path order 0 / Topological structural
41 / Chi1 / Simple molecular connectivity Chi indices for path order 1 / Topological structural
42 / Chi6 / Simple molecular connectivity Chi indices for path order 6 / Topological structural
43 / Chi7 / Simple molecular connectivity Chi indices for path order 7 / Topological structural
44 / Chi4 / Simple molecular connectivity Chi indices for path order 4 / Topological structural
45 / Chi5 / Simple molecular connectivity Chi indices for path order 5 / Topological structural
46 / QHss / Sum of squares of charges on H / Charge descriptors
47 / ndonr / Number of H-bond donors / Constitutional
48 / noxy / Count of O atoms / Constitutional
49 / QNss / Sum of squares of charges on N / Charge descriptors
50 / Chiv4c / Valence molecular connectivity Chi index for four cluster / Topological chemistry
51 / LogP / LogP value based on the Crippen method / Molecular property
52 / SIC5 / structural information content (neighborhood symmetry of 5 order) / Topological chemistry
53 / SIC4 / structural information content (neighborhood symmetry of 4 order) / Topological chemistry
54 / SIC6 / structural information content (neighborhood symmetry of 6 order) / Topological chemistry
55 / SIC1 / structural information content (neighborhood symmetry of 1 order) / Topological chemistry
56 / SIC0 / structural information content (neighborhood symmetry of 0 order) / Topological chemistry
57 / SIC3 / structural information content (neighborhood symmetry of 3 order) / Topological chemistry
58 / SIC2 / structural information content (neighborhood symmetry of 2 order) / Topological chemistry
59 / W / Weiner index / Topological structural
60 / PC1 / Molecular path counts of length 1 / Constitutional
61 / nta / Number of all atoms / Constitutional
62 / Ipc / information content from adjacent matrix / Topological structural
63 / Chiv5ch / Valence molecular connectivity Chi index for cycles of 5 / Topological chemistry
64 / nring / Number of rings / Constitutional
65 / Weight / Molecular weight / Constitutional
66 / PC2 / Molecular path counts of length 2 / Constitutional
67 / Chiv3ch / Valence molecular connectivity Chi index for cycles of 3 / Topological chemistry
68 / ndb / Number of double bonds / Constitutional
69 / PC6 / Molecular path counts of length 6 / Constitutional
70 / PC4 / Molecular path counts of length 4 / Constitutional
71 / nhyd / Count of hydrogen atoms / Constitutional
72 / Shev / Sum of electrotopological state (Estate) indices of heavy atoms / Topological chemistry
73 / IVDE / Total information content on the vertex degree equality / Topological structural
74 / Shet / Sum of electrotopological state (Estate) indices of hetero atoms / Topological chemistry
75 / MR / Molar refractivity / Molecular property
76 / Mnc / Mean of negative charges(PM6) / Quantum chemical
77 / Chi4ch / Simple molecular connectivity Chi indices for cycles of 4 / Topological structural
78 / S9 / Sum of E-State of atom type: tsC / Topological chemistry
79 / S8 / Sum of E-State of atom type: ddC / Topological chemistry
80 / GMTIV / Gutman molecular topological index based on valence vertex degree / Topological chemistry
81 / AW / Average Wiener index / Topological structural
82 / S7 / Sum of E-State of atom type: sssCH / Topological chemistry
83 / IC3 / information content index (neighborhood symmetry of 3 order) / Topological chemistry
84 / IDET / Total information content on distance equality / Topological structural
85 / IDE / Mean information content on distance equality / Topological structural
86 / nnitro / Count of N atoms / Constitutional
87 / Chi3c / Simple molecular connectivity Chi indices for three cluster / Topological structural
88 / QOss / Sum of squares of charges on O atoms / Charge descriptors
89 / S18 / Sum of E-State of atom type: ssNH / Topological chemistry
90 / BertzCT / complexity index / Topological structural
91 / S13 / Sum of E-State of atom type: ssssC / Topological chemistry
92 / S12 / Sum of E-State of atom type: aaaC / Topological chemistry
93 / S11 / Sum of E-State of atom type: aasC / Topological chemistry
94 / S19 / Sum of E-State of atom type: aaNH / Topological chemistry
95 / S17 / Sum of E-State of atom type: dNH / Topological chemistry
96 / S16 / Sum of E-State of atom type: ssNH2 / Topological chemistry
97 / IC2 / information content index (neighborhood symmetry of 2 order) / Topological chemistry
98 / ZM2 / Zagreb index with order 2 / Topological structural
99 / ZM1 / Zagreb index with order 1 / Topological structural
100 / J / Balaban’s J index / Topological structural
101 / Qmax / Most positive charge in a molecule / Charge descriptors
102 / Tnc / Total of negative charges / Charge descriptors
103 / GMTI / Gutman molecular topological index based on simple vertex degree / Topological structural
104 / QHmin / Most negative charge on H atoms / Charge descriptors
105 / QHmax / Most positive charge on H atoms / Charge descriptors
106 / Tigdi / Graph distance index / Topological structural
107 / Smax / The maximum Estate value in a molecule / Topological chemistry
108 / Qmin / Most positive and negative charge in a molecule / Charge descriptors
109 / PC3 / Molecular path counts of length 3 / Constitutional
110 / CIC5 / complementary information content (neighborhood symmetry of 5 order) / Topological chemistry
111 / CIC4 / complementary information content (neighborhood symmetry of 4 order) / Topological chemistry
112 / CIC6 / complementary information content (neighborhood symmetry of 6 order) / Topological chemistry
113 / CIC1 / complementary information content (neighborhood symmetry of 1 order) / Topological chemistry
114 / CIC0 / complementary information content (neighborhood symmetry of 0 order) / Topological chemistry
115 / CIC3 / complementary information content (neighborhood symmetry of 3 order) / Topological chemistry
116 / CIC2 / complementary information content (neighborhood symmetry of 2 order) / Topological chemistry
117 / Rnc / Relative negative charge / Charge descriptors
118 / Xu / Xu index / Topological structural
119 / ISIZ / Information index on molecular size / Topological structural
120 / Chiv4pc / Valence molecular connectivity Chi index for path/cluster / Topological chemistry
121 / ncarb / Count of C atoms / Constitutional
122 / DZ / Pogliani index / Topological structural
123 / nsulph / Count of S atoms / Constitutional
124 / Thara / Harary number / Topological structural
125 / PC5 / Molecular path counts of length 5 / Constitutional
126 / kappam1 / Kappa alpha index for 1 bonded fragment / Topological chemistry
127 / TIAC / Total information index of atomic composition / Topological structural
128 / kappam3 / Kappa alpha index for 3 bonded fragment / Topological chemistry
129 / kappam2 / Kappa alpha index for 2 bonded fragment / Topological chemistry
130 / QNmax / Most positive charge on N atoms / Charge descriptors
131 / LogP2 / Square of LogP value based on the Crippen method / Molecular property
132 / S35 / Sum of E-State of atom type: sssP / Topological chemistry
133 / S34 / Sum of E-State of atom type: ssPH / Topological chemistry
134 / S37 / Sum of E-State of atom type: sssssP / Topological chemistry
135 / S36 / Sum of E-State of atom type: dsssP / Topological chemistry
136 / QCmin / Most negative charge on C atoms(PM6) / Quantum chemical
137 / Mac / Mean of absolute charges(PM6) / Quantum chemical
138 / Qass / Sum of squares of charges on all toms(PM6) / Quantum chemical
139 / nhet / Count of hetero atoms / Constitutional
140 / IC1 / information content index (neighborhood symmetry of 1 order) / Topological chemistry
141 / nhev / Count of heavy atoms / Constitutional
142 / IC6 / information content index (neighborhood symmetry of 6 order) / Topological chemistry
143 / IC5 / information content index (neighborhood symmetry of 5 order) / Topological chemistry
144 / QCmax / Most positive charge on C atoms / Charge descriptors
145 / phi / Kier molecular flexibility index / Topological chemistry
146 / QOmax / Most positive charge on O atoms / Charge descriptors
147 / Tpc / Total of positive charges / Charge descriptors
148 / Tsch / Schiultz index / Topological structural
149 / QOmin / Most negative charge on O atoms / Charge descriptors
150 / Chi4pc / Simple molecular connectivity Chi indices for path/cluster / Topological structural
151 / S21 / Sum of E-State of atom type: sssNH / Topological chemistry
152 / S24 / Sum of E-State of atom type: sssN / Topological chemistry
153 / S25 / Sum of E-State of atom type: ddsN / Topological chemistry
154 / MZM2 / Modified Zagreb index with order 2 / Topological structural
155 / S28 / Sum of E-State of atom type: sOH / Topological chemistry
156 / MZM1 / Modified Zagreb index with order 1 / Topological structural
157 / QCss / Sum of squares of charges on C atoms(PM6) / Quantum chemical
158 / Scar / Sum of electrotopological state (Estate) indices of carbon atoms / Topological chemistry
159 / nrot / Number of rotatable bonds / Constitutional
160 / Chiv10 / Valence molecular connectivity Chi index for path order 10 / Topological chemistry
161 / S29 / Sum of E-State of atom type: dO / Topological chemistry
162 / Rpc / Relative positive charge / Charge descriptors
163 / Chi10 / Simple molecular connectivity Chi indices for path order 10 / Topological structural
164 / LDI / Local dipole index / Charge descriptors
165 / Chi6ch / Simple molecular connectivity Chi indices for cycles of 6 / Topological structural

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