Predicting the redshift on the ultraviolet spectrum using the peak area method

Angxin Tong; Xiaojun Tang; Feng Zhang; Bin Wang

doi:10.1364/AO.379554

Applied Optics
Vol. 59,
Issue 7,
pp. 1823-1833
(2020)
•https://doi.org/10.1364/AO.379554

Predicting the redshift on the ultraviolet spectrum using the peak area method

Angxin Tong, Xiaojun Tang, Feng Zhang, and Bin Wang

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Angxin Tong, Xiaojun Tang, Feng Zhang, and Bin Wang, "Predicting the redshift on the ultraviolet spectrum using the peak area method," Appl. Opt. 59, 1823-1833 (2020)

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Abstract

The ultraviolet (UV) absorption peaks of NaCl, NaOH, and $\beta $-phenylethylamine (PEA) in an aqueous solution move toward redshift. We proposed the peak area method for the quantitative analysis of PEA, NaCl, and NaOH. First, we obtained the predictable regularities of the redshift of the single component sample. Then, we obtained the regularities of the redshift of the UV spectrum for the mixture by the peak height and peak area methods. Finally, the BP-ANN algorithm was applied to determine the concentration of the mixture using the peak height and peak area method. The results of the testing set showed that correlation coefficients (${{\rm R}^2}$) of 0.992, 0.993, and 0.992 were obtained by peak height method and 0.997, 0.998, and 0.998 were obtained by peak area method for NaCl, NaOH, and PEA, respectively. Meanwhile, the relative errors of the prediction of NaCl, NaOH, and PEA obtained by peak area method were less than 3%, whereas the REP of NaCl, NaOH, and PEA obtained by peak height method were more than 5%. Compared with the results of the peak height method, the results showed that the peak area was more accurate than the peak height in predicting the redshift of the UV spectrum.

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Sample No.	NaCl	NaOH	PEA
1	0.00368	0.000762	0.0000515
2	0.00578	0.000861	0.00007
3	0.00988	0.00099	0.0000883
4	0.0178	0.00113	0.000155
5	0.0279	0.00132	0.000309
6	0.0538	0.00196	0.0004
7	0.0717	0.00476	0.0005
8	0.148	0.00741	0.000612
9	0.296	0.01	0.00149
10	0.439	0.05	0.00284
11	0.574	0.1	0.004
12	0.703	0.5	0.0052
13	0.845	1	0.0069
14	1	2	0.00891

Method	NaCl	NaOH ^a	NaOH ^b	PEA
Method	REP(%)	REP(%)	REP(%)	REP(%)
Absorbance at the peak	4.7584	6.7975	5.5787	6.5297
Peak area method	0.5432	0.5724	0.5561	0.7434

Parameters	NaCl	NaOH ^a	NaOH ^b	PEA
Slope ^c	4.060	14.405	3.291	10.948
Slope ^d	0.314	2.060	0.175	0.926
Slope ^e	12.160	49.380	17.690	41.600
Intercept ^c	201.158	236.124	209.318	237.249
Intercept ^d	2.506	8.075	2.937	5.839
Intercept ^e	39.207	171.316	84.841	205.634
$R^{2}$ ^c	1	0.961	0.962	0.965
$R^{2}$ ^d	0.954	0.927	0.938	0.968
$R^{2}$ ^e	0.995	0.982	0.954	0.987

	Mixture
Sample no.	NaCl	NaOH	PEA
1	0.909	0.00909	0.00709
2	0.769	0.00769	0.006
3	0.667	0.00667	0.0052
4	0.588	0.00588	0.00459
5	0.5	0.005	0.0039
6	0.333	0.00333	0.0026
7	0.25	0.0025	0.00195
8	0.167	0.00167	0.0013
9	0.125	0.00125	0.000975
10	0.0762	0.000762	0.00078
11	0.05	0.0005	0.00039
12	0.0333	0.000333	0.00026
13	0.025	0.00025	0.000195
14	0.0167	0.000167	0.00013
15	0.0125	0.000125	0.0000975
16	0.01	0.0001	0.000078
17	0.005	0.00005	0.000039
18	0.00368	0.0000368	0.000026
19	0.0025	0.000025	0.0000195
20	0.00167	0.0000167	0.000013
21	0.00125	0.0000125	0.00000975
22	0.001	0.00001	0.0000078

Parameters	Wavelength at the Smaller Peak	Peak Area	Absorbance at the Smaller Peak
RMSEP	0.8929	2.739	0.0561
REP (%)	0.4576	6.533	2.392
$R^{2}$	0.946	0.982	0.918

Concentration (mol/L)			Peak Area			Absorbance at Peak
NaCl	NaOH	PEA	NaCl	NaOH	PEA	NaCl	NaOH	PEA
$5 \times 10^{- 2}$	$5 \times 10^{- 4}$	$3.9 \times 10^{- 4}$	$4.98 \times 10^{- 2}$	$4.86 \times 10^{- 4}$	$3.85 \times 10^{- 4}$	$4.63 \times 10^{- 2}$	$4.69 \times 10^{- 4}$	$3.71 \times 10^{- 4}$
$3.33 \times 10^{- 2}$	$3.33 \times 10^{- 4}$	$2.6 \times 10^{- 4}$	$3.35 \times 10^{- 2}$	$3.39 \times 10^{- 4}$	$2.62 \times 10^{- 4}$	$3.46 \times 10^{- 2}$	$3.5 \times 10^{- 4}$	$2.76 \times 10^{- 4}$
$2.5 \times 10^{- 2}$	$2.5 \times 10^{- 4}$	$1.95 \times 10^{- 4}$	$2.53 \times 10^{- 2}$	$2.57 \times 10^{- 4}$	$1.97 \times 10^{- 4}$	$2.69 \times 10^{- 2}$	$2.73 \times 10^{- 4}$	$2.13 \times 10^{- 4}$
$1.67 \times 10^{- 2}$	$1.67 \times 10^{- 4}$	$1.3 \times 10^{- 4}$	$1.66 \times 10^{- 2}$	$1.6 \times 10^{- 4}$	$1.26 \times 10^{- 4}$	$1.49 \times 10^{- 2}$	$1.49 \times 10^{- 4}$	$1.18 \times 10^{- 4}$
$1.25 \times 10^{- 2}$	$1.25 \times 10^{- 4}$	$9.75 \times 10^{- 5}$	$1.24 \times 10^{- 2}$	$1.21 \times 10^{- 4}$	$9.64 \times 10^{- 5}$	$1.19 \times 10^{- 2}$	$1.16 \times 10^{- 4}$	$9.36 \times 10^{- 5}$
$1 \times 10^{- 2}$	$1 \times 10^{- 4}$	$7.8 \times 10^{- 5}$	$1.03 \times 10^{- 2}$	$1.06 \times 10^{- 4}$	$8.17 \times 10^{- 5}$	$1.12 \times 10^{- 2}$	$1.11 \times 10^{- 4}$	$8.69 \times 10^{- 5}$
$5 \times 10^{- 3}$	$5 \times 10^{- 5}$	$3.9 \times 10^{- 5}$	$5.01 \times 10^{- 3}$	$5.02 \times 10^{- 5}$	$3.92 \times 10^{- 5}$	$5.05 \times 10^{- 3}$	$5.09 \times 10^{- 5}$	$3.96 \times 10^{- 5}$
$3.33 \times 10^{- 3}$	$3.33 \times 10^{- 5}$	$2.6 \times 10^{- 5}$	$3.32 \times 10^{- 3}$	$3.32 \times 10^{- 5}$	$2.59 \times 10^{- 5}$	$3.27 \times 10^{- 3}$	$3.23 \times 10^{- 5}$	$2.55 \times 10^{- 5}$
$2.5 \times 10^{- 3}$	$2.5 \times 10^{- 5}$	$1.95 \times 10^{- 5}$	$2.51 \times 10^{- 3}$	$2.51 \times 10^{- 5}$	$1.96 \times 10^{- 5}$	$2.58 \times 10^{- 3}$	$2.56 \times 10^{- 5}$	$1.99 \times 10^{- 5}$

Concentration (mol/L)			Absorbance at Peak			Peak Area
NaCl	NaOH	PEA	NaCl	NaOH	PEA	NaCl	NaOH	PEA
0.909	0.00909	0.00709	0.907	0.00913	0.00715	0.908	0.00911	0.00713
0.769	0.00769	0.00600	0.752	0.00754	0.00592	0.759	0.00761	0.00595
0.667	0.00667	0.00520	0.637	0.00637	0.00498	0.649	0.00651	0.00506
0.588	0.00588	0.00459	0.611	0.00618	0.00475	0.602	0.00604	0.00469
0.500	0.00500	0.00390	0.493	0.00496	0.00382	0.496	0.00498	0.00385
0.333	0.00333	0.00260	0.328	0.00337	0.00262	0.330	0.00335	0.00261
0.250	0.00250	0.00195	0.246	0.00248	0.00192	0.248	0.00249	0.00193
0.167	0.00167	0.00130	0.165	0.00169	0.00128	0.166	0.00168	0.00129
0.125	0.00125	0.000975	0.128	0.00131	0.000980	0.127	0.00128	0.000978
0.100	0.00100	0.000780	0.102	0.00102	0.000783	0.101	0.00101	0.000782

	Absorbance at Peak			Peak Area
Parameters	NaCl	NaOH	PEA	NaCl	NaOH	PEA
RMSEP	0.0242	$2.33 \times 10^{- 4}$	$1.87 \times 10^{- 4}$	0.0118	$1.12 \times 10^{- 4}$	$8.94 \times 10^{- 5}$
REP(%)	5.489	5.307	5.463	2.699	2.545	2.601
$R_{p r e d}^{2}$	0.992	0.993	0.992	0.997	0.998	0.998
Mean recovery (%) ^a	100.566	101.127	99.408	100.199	100.377	99.695

Concentration (mol/L)			Peak Area			Absorbance at Peak
NaCl	NaOH	PEA	NaCl	NaOH	PEA	NaCl	NaOH	PEA
$5 \times 10^{- 2}$	$5 \times 10^{- 4}$	$3.9 \times 10^{- 4}$	$4.98 \times 10^{- 2}$	$4.86 \times 10^{- 4}$	$3.85 \times 10^{- 4}$	$4.63 \times 10^{- 2}$	$4.69 \times 10^{- 4}$	$3.71 \times 10^{- 4}$
$3.33 \times 10^{- 2}$	$3.33 \times 10^{- 4}$	$2.6 \times 10^{- 4}$	$3.35 \times 10^{- 2}$	$3.39 \times 10^{- 4}$	$2.62 \times 10^{- 4}$	$3.46 \times 10^{- 2}$	$3.5 \times 10^{- 4}$	$2.76 \times 10^{- 4}$
$2.5 \times 10^{- 2}$	$2.5 \times 10^{- 4}$	$1.95 \times 10^{- 4}$	$2.53 \times 10^{- 2}$	$2.57 \times 10^{- 4}$	$1.97 \times 10^{- 4}$	$2.69 \times 10^{- 2}$	$2.73 \times 10^{- 4}$	$2.13 \times 10^{- 4}$
$1.67 \times 10^{- 2}$	$1.67 \times 10^{- 4}$	$1.3 \times 10^{- 4}$	$1.66 \times 10^{- 2}$	$1.6 \times 10^{- 4}$	$1.26 \times 10^{- 4}$	$1.49 \times 10^{- 2}$	$1.49 \times 10^{- 4}$	$1.18 \times 10^{- 4}$
$1.25 \times 10^{- 2}$	$1.25 \times 10^{- 4}$	$9.75 \times 10^{- 5}$	$1.24 \times 10^{- 2}$	$1.21 \times 10^{- 4}$	$9.64 \times 10^{- 5}$	$1.19 \times 10^{- 2}$	$1.16 \times 10^{- 4}$	$9.36 \times 10^{- 5}$
$1 \times 10^{- 2}$	$1 \times 10^{- 4}$	$7.8 \times 10^{- 5}$	$1.03 \times 10^{- 2}$	$1.06 \times 10^{- 4}$	$8.17 \times 10^{- 5}$	$1.12 \times 10^{- 2}$	$1.11 \times 10^{- 4}$	$8.69 \times 10^{- 5}$
$5 \times 10^{- 3}$	$5 \times 10^{- 5}$	$3.9 \times 10^{- 5}$	$5.01 \times 10^{- 3}$	$5.02 \times 10^{- 5}$	$3.92 \times 10^{- 5}$	$5.05 \times 10^{- 3}$	$5.09 \times 10^{- 5}$	$3.96 \times 10^{- 5}$
$3.33 \times 10^{- 3}$	$3.33 \times 10^{- 5}$	$2.6 \times 10^{- 5}$	$3.32 \times 10^{- 3}$	$3.32 \times 10^{- 5}$	$2.59 \times 10^{- 5}$	$3.27 \times 10^{- 3}$	$3.23 \times 10^{- 5}$	$2.55 \times 10^{- 5}$
$2.5 \times 10^{- 3}$	$2.5 \times 10^{- 5}$	$1.95 \times 10^{- 5}$	$2.51 \times 10^{- 3}$	$2.51 \times 10^{- 5}$	$1.96 \times 10^{- 5}$	$2.58 \times 10^{- 3}$	$2.56 \times 10^{- 5}$	$1.99 \times 10^{- 5}$

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Applied Optics