Assessment of computational approaches in the prediction of spectrogram and chromatogram behaviours of analytes in pharmaceutical analysis: assessment review

Malarvannan, M.; Kumar, K. Vinod; Reddy, Y. Padmanabha; Nikhil, Pallaprolu; Aishwarya, Dande; Ravichandiran, V.; Ramalingam, P.

doi:10.1186/s43094-023-00537-6

Future Journal of Pharmaceutical Sciences

Table 4 Comparative data for H¹-NMR and C¹³ NMR signals of predicted versus experimental signals

From: Assessment of computational approaches in the prediction of spectrogram and chromatogram behaviours of analytes in pharmaceutical analysis: assessment review

Compound	1H NMR signals							13C NMR signals							References
Compound	MHz	A.no.	M.t	Std.	Pred.	Dev.	% error	MHz	A.no.	M.t	Std.	Pred.	Dev.	% error	References
Ivermectin	300.0	82	m	5.74	5.92	− 0.18	− 3.14	250.0	50	s	139.60	137.48	2.12	1.52	[202]
		75	d	3.98	3.7	0.28	7.04		47	s	81.80	83.60	− 1.80	− 2.20
		52	s	1.51	1.54	− 0.03	− 1.99		37	s	68.70	70.08	− 1.38	− 2.01
Azintamide	200.0	15	d	7.46	7.59	− 0.13	− 1.74	200.0	13	s	166.01	156.07	9.94	5.99	[203]
		7	q	3.52	3.38	0.14	3.98		14	s	128.16	139.27	− 11.11	− 8.67
		10	t	1.11	1.14	− 0.03	− 2.70		12	s	40.76	33.80	6.96	17.08
Caffeine	60.0	11	s	7.54	7.53	0.01	0.13	60.0	9	s	151.69	155.31	− 3.62	− 2.39	[204]
		13	s	3.98	4.13	− 0.15	− 3.77		11	s	148.73	142.95	5.78	3.89
		12	s	3.33	3.36	− 0.03	− 0.90		12	s	33.54	28.74	4.80	14.31
Aspirin	100.0	2	s	12.04	11.00	1.04	8.64	200.0	12	s	171.20	168.35	2.85	1.66	[205]
		10	sx	7.61	7.19	0.42	5.52		10	s	134.70	125.96	8.74	6.49
		13	s	2.34	2.33	0.01	0.43		7	s	126.90	123.27	3.63	2.86
Griseofulvin	100.0	20	s	5.59	6.14	− 0.55	− 9.84	60.0	11	s	195.45	192.10	3.35	1.71	[206]
		22	s	4.04	3.70	0.34	8.42		19	s	104.04	108.02	− 3.98	− 3.83
		26	m	2.30	2.91	− 0.61	− 26.52		10	s	35.52	40.00	− 4.48	− 12.61
Iodamide	100.0	9	s	7.93	9.95	− 2.02	− 25.47	60.0	15	s	149.00	145.03	3.97	2.66	[207]
		11	s	4.67	4.47	0.2	4.28		10	s	107.50	123.57	− 16.07	− 14.95
		20	s	2.01	1.94	0.07	3.48		11	s	56.10	40.65	15.45	27.54
Acetaminophen	500.0	6	s	9.63	9.40	0.23	2.39	60.0	6	s	153.15	168.66	− 15.51	− 10.13	[208, 209]
		8	d	6.67	6.72	− 0.05	− 0.75		8	s	120.91	115.60	5.31	4.39
		10	s	1.97	2.12	− 0.15	− 7.61		10	s	23.61	23.97	− 0.36	− 1.52
Clofibrate	60.0	14	d	6.96	7.24	− 0.28	− 4.02	100.0	9	s	154.18	151.59	2.59	1.68	[210]
		7	s	1.56	1.65	− 0.09	− 5.77		10	s	79.62	62.29	17.33	21.77
		15	t	1.20	1.21	− 0.01	− 0.83		6	s	25.34	24.90	0.44	1.74
Tripelennamine Hcl	100.0	1	s	11.55	10.07	1.48	12.81	60.0	14	s	113.10	122.42	− 9.32	− 8.24	[211]
		17	sx	8.14	7.39	0.75	9.21		20	s	106.90	121.05	− 14.15	− 13.24
		11	s	2.86	2.33	0.53	18.53		5	s	43.10	49.31	− 6.21	− 14.41
Iopanoic acid	100.0	4	s	12.60	12.30	0.3	2.38	100.0	15	s	146.70	147.88	− 1.18	− 0.80	[212]
		6	s	5.28	3.38	1.9	35.98		14	s	83.95	88.58	− 4.63	− 5.52
		20	o	1.95	1.38	0.57	29.23		8	s	46.30	47.23	− 0.93	− 2.01

MHz: Megahertz, A.no Atom number, M.t Multiplet information, Std Standard, Pred Predicted, Dev Deviation, % Error: Percentage error

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