Prediction of Gas Chromatography-Mass Spectrometry Retention Times of Pesticide Residues by Chemometrics Methods

Table 1

Experimental, ANN, and MLR predicted values of the retention times (𝑡_𝑅) of training, test, and validation sets.

Number	Pesticide	𝑡𝑅 (EXP)	𝑡𝑅 (MLR)	𝑡𝑅 (ANN)	(𝑡𝑅)EXP − (𝑡𝑅)ANN
Training set
1	Allidochlor	8.78	10.22	9.83	−1.05
2	Dichlormid	9.74	10.27	9.88	−0.14
3	Etridiazol	10.42	16.11	12.9	−2.48
4	Chlormephos	10.53	11.88	14	−3.47
5	Propham	11.36	14.17	12.13	−0.77
6	Cycloate	13.56	16.32	16.4	−2.84
7	Diphenylamine	14.55	18.13	15.58	−1.03
8	Chlordimeform	14.93	17.44	13.69	1.24
9	Ethalfluralin	15.00	16.17	14.56	0.9
10	Thiometon	16.20	18.1	17.82	−1.62
11	Atrazine-desethyl	16.76	13.96	17.25	−0.49
12	Clomazone	17.00	20.95	18.63	−1.63
13	Fonofos	17.31	20.48	16.24	1.07
14	Simazine	17.85	16.99	18.93	−1.08
15	Propetamphos	17.97	19.72	18.93	−0.96
16	Secbumeton	18.36	20.2	19.21	−0.85
17	Dichlofenthion	18.80	21.02	17.38	1.42
18	Pronamide	18.72	19.61	21.15	−2.43
19	Mexacarbate	18.83	17.05	18.64	0.2
20	Aldrin	19.67	22.92	21.33	−1.66
21	Dinitramine	19.35	18.57	16.45	2.9
22	Ronnel	19.80	22.63	21.2	−1.4
23	Cyprazine	20.18	19.82	18.43	1.75
24	Beta-HCH	20.31	16.11	16.93	3.38
25	Metalaxyl	20.67	20.19	21.92	−1.25
26	Chlorpyrifos (-ethyl)	20.96	25.26	22.59	−1.63
27	Methyl-parathion	20.82	22.85	21.44	−0.62
28	Malathion	21.54	21.2	22.9	−1.36
29	Fenitrothion	21.62	23.17	21.19	0.43
30	Paraoxon-ethyl	21.57	22.19	21.39	0.18
31	Triadimefon	22.22	25.41	25.62	−3.4
32	Parathion	22.32	24	23.28	−0.96
33	Pendimethalin	22.59	20.84	19.77	2.82
34	Linuron	22.44	21.13	19.94	2.5
35	Bromophos-ethyl	23.06	23.18	21.51	1.55
36	trans-chlordane	23.29	23.4	22.61	0.68
37	Phenthoate	23.30	24.91	25.59	−2.29
38	Fenothiocarb	23.79	23.76	24.85	−1.06
39	Prothiophos	24.04	24.99	23.69	0.35
40	Dieldrin	24.43	24.77	24.55	−0.12
41	Procymidone	24.36	22.91	26.47	−2.11
42	Methidathion	24.49	27.18	26.96	−2.47
43	Napropamide	24.84	24.35	23.12	1.72
44	Fenamiphos	25.29	23.4	26.85	−1.56
45	Aramite	25.60	26.63	25.36	0.24
46	Bupirimate	26.00	25.11	24.63	1.37
47	Carboxin	26.25	23.23	25.54	0.71
48	Flutolanil	26.23	22.66	27.39	−1.16
49	Ethion	26.69	26.7	26.6	0.09
50	Sulprofos	26.87	25.6	25.14	1.73
51	Etaconazole-2	26.89	22.06	26.1	0.79
52	Myclobutanil	27.19	26.34	26.45	0.74
53	Diclofop-methyl	28.08	28.79	27.35	0.73
54	Propiconazole	28.15	30.15	28.96	−0.81
55	Fensulfothin	27.94	25.84	26.94	1
56	Bifenthrin	28.57	27.56	29.69	−1.12
57	Mirex	28.72	28.48	28.33	0.39
58	Benodanil	29.14	22.77	27.08	2.06
59	Nuarimol	28.90	26.9	26.93	1.97
60	Oxadexyl	29.59	23.49	25.44	4.06
61	Tetramethirn	29.59	28.2	28.88	0.71
62	Phosmet	30.46	29.34	29.94	0.52
63	Oxycarboxin	31.00	25.76	28.63	2.37
64	cis-Permethrin	31.42	31.5	32.3	−0.9
65	trans-Permethrin	31.68	32.74	32.6	−0.92
66	Pyrazophos	31.60	32.87	29.97	1.63
67	Cypermethrin	33.19	33.64	33.73	−0.54
68	Fenvalerate	34.45	35.59	34.07	0.38
69	Deltamethrin	35.77	32.69	33.93	1.84
70	EPTC	8.54	9.64	11.15	−2.61
71	Butylate	9.49	10.01	10.12	−0.63
72	Dichlobenil	9.75	11.27	11.75	−2
73	Pebulate	10.18	11.32	11.54	−1.36
74	Nitrapyrin	10.89	10.95	12.12	−1.23
75	Chloroneb	11.85	15.37	13.01	−1.16
76	Tecnazene	13.54	15.8	16.61	−3.07
77	Heptenophos	13.78	18.84	15.01	−1.23
78	Hexachlorobenzene	14.69	16.1	18.31	−3.62
79	Ethoprophos	14.40	13.64	12.5	1.9
80	cis-Diallate	14.75	14.67	15.7	−0.95
81	Propachlor	14.73	16.12	13.97	0.76
82	Trifluralin	15.23	19.7	14.95	0.28
83	Chlorpropham	15.49	16.41	16.17	−0.68
84	Sulfallate	15.75	12.79	12.78	2.97
85	Alpha-HCH	16.06	15.99	18.04	−1.98
86	Terbufos	16.83	16.38	17.13	−0.3
87	4,4-DDE	23.92	24.19	24.68	−0.76
88	Chlorbufam	17.85	18.15	18.66	−0.81
89	Fluotrimazole	28.39	26.67	28.64	−0.25
90	Terbuthylazine	18.07	18.42	19.7	−1.63
91	Monolinuron	18.15	19.36	20.27	−2.12
92	Cyanophos	18.73	20.34	19.53	−0.8
93	Chlorpyrifos-methyl	19.38	23.86	21.45	−2.07
94	Desmetryn	19.64	17.4	18.43	1.21
95	Alachlor	20.03	19.24	19.27	0.76
96	Terbutryn	20.61	20.03	19.37	1.24
97	Thiobencarb	20.63	20.77	19.73	0.9
98	Dicofol	21.33	23.76	23.45	−2.12
99	Metolachlor	21.34	21.05	21.68	−0.34
100	Methoprene	21.71	23.08	22.07	−0.36
101	Bromofos	21.75	23.72	22.31	−0.56
102	Ethofumesate	21.84	24.27	23.8	−1.96
103	Isopropalin	22.10	26.6	24.73	−2.63
104	Propanil	22.68	16.94	19.79	2.89
105	Crufomate	22.93	21.31	19.59	3.34
106	Chlorfenvinphos	23.19	23.53	23.32	−0.13
107	cis-Chlordane	23.55	23.4	21.71	1.84
108	Tolylfluanide	23.45	22.76	23.52	−0.07
109	Butachlor	23.82	22.55	24.27	−0.45
110	Chlozolinate	23.83	25.54	23.06	0.77
111	Crotoxyphos	23.94	24.26	24.8	−0.86
112	Iodofenphos	24.33	23.85	21.87	2.46
113	Chlorbromuron	24.37	21.89	20.71	3.66
114	Profenofos	24.65	22.73	23.34	1.31
115	Buprofezin	24.87	24.53	23.88	0.99
116	2,4′-DDD	24.94	23.16	23.56	1.38
117	Endrin	25.15	24.92	25.1	0.05
118	Hexaconazole	24.92	26.84	26.97	−2.05
119	2,4-DDT	25.56	22.31	23.68	1.88
120	Methoprotryne	25.63	26.87	25.6	0.03
121	Erbon	25.68	25.93	26.83	−1.15
122	Chloropropylate	25.85	25.43	25.32	0.53
123	Nitrofen	26.12	23.08	28.85	−2.73
124	Oxyfluorfen	26.13	25.59	29.37	−3.24
125	Chlorthiophos	26.52	26.26	25.96	0.56
126	Endosulfan I	26.72	23.96	26.39	0.33
127	4,4-DDT	27.22	22.9	25.15	2.07
128	Carbofenothion	27.19	27	26.87	0.32
129	Benalyxyl	27.54	27.7	27.98	−0.44
130	Edifenphos	27.94	25.87	25.96	1.98
131	Triazophos	28.23	27.84	26.84	1.39
132	Chlorbenside sulfone	28.88	26.15	27.85	1.03
133	Endosulfan-sulfate	29.05	28.31	28.93	0.12
134	Bromopropylate	29.30	25.93	27.74	1.56
135	Benzoylprop-ethyl	29.40	28.81	28.84	0.56
136	Fenpropathrin	29.56	28.79	29.79	−0.23
137	Phosalone	31.22	31.11	31.56	−0.34
138	Azinphos-methyl	31.41	31.36	30.37	1.04
139	Fenarimol	31.65	29.56	28.81	2.84
140	Azinphos-ethyl	32.01	32.91	31.79	0.22
141	Prochloraz	33.07	33.03	31.52	1.55
142	Coumaphos	33.22	28.77	30.86	2.36
143	Cyfluthrin	32.94	34.18	33.61	−0.67
144	Dichlorvos	7.80	9.72	7.98	−0.18
145	Biphenyl	9.00	16.62	11.96	−2.96
146	Vernolate	9.82	11.57	10.9	−1.08
147	3,5-Dichloroaniline	11.20	10.42	10.55	0.65
148	Molinate	11.92	14.07	13.92	−2
149	Methacrifos	11.86	15.7	13.49	−1.63
150	2-Phenylphenol	12.47	16.32	12.14	0.33
151	cis-1,2,3,6-tetrahydrophthalimide	13.39	12.35	11.96	1.43
152	Fenobucarb	14.60	14.42	13.7	0.9
153	Prometon	16.66	18.42	16.82	−0.16
154	Triallate	17.12	15.55	13.9	3.22
155	Pyrimethanil	17.28	18.45	18.46	−1.18
156	Gamma-HCH	17.48	16.12	18.09	−0.61
157	Disulfoton	17.61	16.97	16.66	0.95
158	Heptachlor	18.49	21.61	19.83	−1.34
159	Isazofos	18.54	22.62	20.07	−1.53
160	Fenpropimorph	19.22	25	21.3	−2.08
161	Transfluthrin	19.04	23.96	22.15	−3.11
162	Tolclofos-methyl	19.69	21.11	18.51	1.18
163	Metobromuron	20.07	19.92	20.38	−0.31
164	HCH, epsilon-	20.78	16.05	17.54	3.24
165	Dipropetryn	20.82	20.32	21.8	−0.98
166	Formothion	21.42	17.67	18.96	2.46
167	Diethofencarb	21.43	20.66	19.42	2.01
168	Dimepiperate	22.28	21.74	21.92	0.36
169	Bioallethrin-1	22.29	22.9	21.57	0.72
170	2,4-DDE	22.64	22.46	24.45	−1.81
171	Fenson	22.54	23.65	21.87	0.67
172	Chlorthion	22.86	24.7	22.65	0.21
173	Prallethrin	23.11	23.96	22.59	0.52
174	Mecarbam	23.46	22	25.24	−1.78
175	Flumetralin	24.10	27.85	24.44	−0.34
176	Triadimenol	24.22	25.2	24.81	−0.59
177	Pretilachlor	24.67	22.65	24.59	0.08
178	Uniconazole	26.15	25.53	26	0.15
179	Flusilazole	26.19	29.21	27.8	−1.61
180	Fluorodifen	26.59	25.19	25.07	1.52
181	Diniconazole	27.03	26.95	27.24	−0.21
182	Piperonyl butoxide	27.46	28.93	26.8	0.66
183	Mepronil	27.91	25.31	27.43	0.48
184	Fenazaquin	28.97	29.38	30.6	−1.63
185	Fenoxycarb	29.57	29.01	30.52	−0.95
186	Sethoxydim	29.63	24.8	27.28	2.35
187	Anilofos	30.68	29.82	28.59	2.09
188	Permethrin	31.57	30.27	32.38	−0.81
189	Pyridaben	31.86	31.57	30.56	1.3
190	Fluoroglycofen-ethyl	32.01	34.85	33.64	−1.63
191	Bitertanol	32.25	32.05	30.82	1.43
192	Etofenprox	32.75	32.57	32.87	−0.12
193	Cycloxydim	33.05	28.55	30.36	2.69
194	Alpha-cypermethrin	33.35	28.9	31.06	2.29
195	Esfenvalerate	34.65	36.73	34	0.65
196	Difenconazole	35.40	36.14	33.03	2.37
197	Flumioxazin	35.50	32.67	32.45	3.05
198	Dimefox	5.62	−0.46	7.13	−1.51
199	Tri-iso-butyl phosphate	11.65	10.47	12.32	−0.67
200	Crimidine	13.13	12.37	12.09	1.04
201	Chlorfenprop-methyl	13.57	17.75	13.6	−0.03
202	2,3,5,6-Tetrachloroaniline	14.22	13.5	12.71	1.51
203	Tri-n-butyl phosphate	14.33	16.15	14.42	−0.09
204	2,3,4,5-Tetrachloroanisole	14.66	15.91	14.51	0.15
205	Tebutam	15.30	16.51	17.61	−2.31
206	Dioxabenzofos	16.14	17.74	15.19	0.95
207	Simetone	16.69	17.79	16.84	−0.15
208	Atratone	16.70	18.87	18.68	−1.98
209	Bromocylen	17.43	18.53	17.24	0.19
210	Cycluron	17.95	17.22	19.68	−1.73
211	Musk ambrette	18.62	18.86	17.77	−1.15
212	Musk xylene	18.66	20.74	18.81	−0.15
213	Pentachloroaniline	18.91	15.38	16.2	2.71
214	Aziprotryne	19.11	21.05	19.07	0.04
215	Sebutylazine	19.26	19.07	19.03	0.23
216	Isocarbamid	19.24	16.72	17.15	2.09
217	Musk moskene	19.46	21.79	21.16	−1.7
218	Dimethenamid	19.55	20.54	20.39	−0.84
219	Fenchlorphos oxon	19.72	21.04	18.44	1.28
220	BDMC-2	19.74	15.49	19.3	0.44
221	Paraoxon-methyl	19.83	20.87	20.76	−0.93
222	Monalide	20.02	19.22	21.33	−1.31
223	Isobenzan	20.55	22.18	21.66	−1.11
224	Pyrimitate	20.59	22.79	18.97	1.62
225	Isodrin	21.01	21.88	22.55	−1.54
226	Isomethiozin	21.06	22.14	19.89	1.17
227	Dacthal	21.25	22.38	21.38	−0.13
228	4,4-Dichlorobenzophenone	21.29	21.45	19.45	1.84
229	Nitrothal-isopropyl	21.69	21.85	21.6	0.09
230	Rabenzazole	21.73	21.17	24.36	−2.63
231	Fuberidazole	22.10	20.67	21.26	0.84
232	Isofenphos oxon	22.04	23.32	21.78	0.26
233	Dicapthon	22.44	22.74	22.2	0.24
234	Isocarbophos	22.87	24.01	22.75	0.12
235	Phorate sulfone	23.15	19.74	25.53	−2.38
236	Chlorfenethol	23.29	21.98	22.52	0.77
237	trans-Nonachlor	23.62	25.1	24.51	−0.89
238	Dinobuton	23.88	22.71	22.01	1.87
239	DEF	24.08	21.24	23.61	0.47
240	Flurochloridone	24.31	18.15	21.83	2.48
241	Bromfenvinfos	24.62	25.03	24.94	−0.32
242	Ditalimfos	24.82	25.28	25.31	−0.49
243	4,4-Dibromobenzophenone	25.30	23.06	24.62	0.68
244	Disulfoton sulfone	26.16	20.66	24.24	1.92
245	Cyproconazole	27.23	26.87	26.41	0.82
246	Phthalic acid, benzyl butyl ester	27.56	27.11	26.22	1.34
247	Clodinafop-propargyl	27.74	31.2	29.61	−1.87
248	Fenthion sulfone	28.55	27.46	29.4	−0.85
249	Metamitron	28.63	21.78	27.39	1.24
250	Tebufenpyrad	29.06	30.01	29.27	−0.21
251	Cloquintocet-mexyl	29.32	29.62	29.85	−0.53
252	Lenacil	29.70	21.63	28.28	1.42
253	Bromuconazole	29.90	28.32	29.66	0.24
254	Fenamiphos sulfone	31.34	29.08	30.17	1.17
255	Fluquinconazole	32.62	32.22	30.22	2.4
256	Fenbuconazole	34.02	33.6	31.53	2.49
Test set
257	Tetradifon	30.70	29.14	30.26	0.44
258	Fluorochloridone	25.14	19.72	24.4	0.74
259	Cyanofenphos	28.43	27.78	29.74	−1.31
260	EPN	30.06	30.42	31.71	−1.65
261	Benfluralin	15.23	16.21	14.16	1.07
262	Atrizine	17.64	16.45	19.4	−1.76
263	Simetryn	20.18	18.85	19.71	0.47
264	Metribuzin	20.33	17.61	17.78	2.55
265	Bioallethrin-2	22.34	23.58	21.89	0.45
266	Kresoxim-methyl	25.04	27.47	27.78	−2.57
267	Propargite	27.87	26.85	30.06	−2.19
268	Amitraz	30.29	28.83	29.76	0.53
269	Trietazine	17.53	18.78	19.76	−2.23
270	Prosulfocarb	19.51	21.08	21.51	−2
271	Octachlorostyrene	20.60	20.81	23.38	−2.78
272	Methfuroxam	22.45	21.15	24.43	−1.98
273	Flutriafol	25.31	26.82	27.15	−1.84
274	Diclobutrazole	25.95	27.22	27.61	−1.66
275	Triphenyl phosphate	28.65	26.88	30.41	−1.76
276	Desbrom-leptophos	30.15	27.97	28.32	1.83
277	Propisochlor	19.89	16.96	19.98	−0.09
278	Ametryn	20.11	18.98	19.4	0.71
Valid set
279	Quintozene	16.75	18.1	18.4	−1.65
280	Prometryne	20.13	19.82	19.71	0.42
281	Chlorbenside	22.96	23.73	25.4	−2.44
282	Oxadiazone	25.06	26.67	26.72	−1.66
283	Tetrasul	25.85	25.48	26.27	−0.42
284	Etaconazole-1	26.81	28.41	27.98	−1.17
285	Pyridaphenthion	30.17	29.14	29.64	0.53
286	trans-Diallate	15.29	14.82	15.52	−0.23
287	Propazine	17.67	18.15	19.5	−1.83
288	Pirimiphos-methyl	20.30	23.66	22.81	−2.51
289	Dichlofluanid	21.68	22.03	22.53	−0.85
290	Profluralin	17.36	22.64	17.16	0.2
291	Tetrachlorvinphos	24.36	22.75	24.14	0.22
292	Chlorfenson	25.05	26.07	23.34	1.71
293	2,4-DDD	24.94	26.13	27.65	−1.75
294	Leptophos	30.19	30.5	29.65	0.54
295	Nitralin	30.92	29.65	29.37	1.55
296	Fenamiphos sulfoxide	31.03	26.93	30.38	0.65
297	Dicloran	17.89	26.94	17.14	0.75
298	Perthane	24.81	15.1	26.01	−1.2
299	Cyprodinil	21.94	22.19	22.63	−0.69
300	Mefenacet	31.29	29.75	30.27	1.02