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傅里叶红外光谱仪检测和定量气态化合物的最小量取决于所测气体光谱的信噪比. 为了使用傅里叶变换红外吸收光谱测量CO2, CO, CH4和N2O等温室气体, 对混合气体的信噪比和仪器检测限进行了研究. 提出通过HITRAN模拟光谱计算仪器的气体检测限并分析波段等因素的影响. 此外, 搭建实验平台来验证基于HITRAN模拟光谱计算的检测限近似作为仪器实际测量检测限的精确程度, 并分析了两者具有误差的原因和现有实验平台的不足及优化方案.
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关键词:
- 傅里叶变换红外光谱技术 /
- 光谱仿真 /
- 检测限 /
- 温室气体
The minimum amount that can be detected and quantitatively analyzed by Fourier infrared spectrometer depends on the signal-to-noise ratio of the measured gas spectrum. In order to use Fourier transform infrared absorption spectroscopy to measure CO2, CO, CH4, N2O and other greenhouse gases, the signal-to-noise ratio and instrument detection limit of the mixed gas are studied. We propose a method to calculate the gas detection limit of the instrument through the HITRAN simulation spectrum. In addition, we build an experimental platform to verify the accuracy of the detection limit approximation based on the HITRAN simulation spectrum calculation, which serves as the actual measurement detection limit of the instrument, and we also analyze the reasons why there appears the error between the existing experimental platform and optimization scheme and their deficiencies as well.-
Keywords:
- Fourier transform infrared spectroscopy /
- spectral simulation /
- detection limit /
- greenhouse gas
[1] Arevalo-Martinez D L, Beyer M, Krumbholz M, Piller I, Kock A, Steinhoff T, Körtzinger A, Bange H W 2013 Ocean Sci. 9 1071
Google Scholar
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Google Scholar
[4] Bacsik Z, Mink J, Keresztury G 2004 Appl. Spectrosc. Rev. 39 295
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[5] 程巳阳, 徐亮, 高闽光, 金岭, 李胜, 冯书香, 刘建国, 刘文清 2013 物理学报 62 124206
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Google Scholar
Jiao Y, Xu L, Gao M G, Jin L, Tong J J, Li S, Wei X L 2013 Acta Phys. Sin. 62 140705
Google Scholar
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Google Scholar
[8] Griffith D W T, Deutscher N M, Caldow C, Kettlewell G, Riggenbach M, Hammer S 2012 Atmos. Meas. Tech. 5 2481
Google Scholar
[9] Smale D, Sherlock V, Griffith D T, Moss R, Brailsford G, Nichol S, Kotkamp M 2019 Atmos. Meas. Tech. 12 637
Google Scholar
[10] Bak J, Clausen S 1999 Appl. Spectrosc. 53 697
Google Scholar
[11] Griffiths P R 1972 Anal. Chem. 44 1909
Google Scholar
[12] Griffiths P R, De Haseth J A 2007 Fourier Transform Infrared Spectrometry (Vol. 171) (New Jersey: John Wiley & Sons, Inc) pp161–164
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Google Scholar
[14] Esler M B, Griffith D W T, Wilson S R, Steele L P 2000 Anal. Chem. 72 216
Google Scholar
[15] Haaland D M, Easterling R G, Vopicka D A 1985 Appl. Spectrosc. 39 73
Google Scholar
[16] Zimmermann B, Kohler A 2013 Appl Spectrosc 67 892
Google Scholar
[17] Liu T T, Liu H, Chen Z Z, Lesgold A M 2018 IEEE Trans. Ind. Inf. 14 5268
Google Scholar
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Google Scholar
[19] Liu L, Huan H, Li W, Mandelis A, Wang Y, Zhang L, Zhang X, Yin X, Wu Y, Shao X 2021 Photoacoustics 21 100228
Google Scholar
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Google Scholar
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Google Scholar
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[23] Manning C J, Griffiths P R 1997 Appl. Spectrosc. 51 1092
Google Scholar
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图 1 各气体在分辨率为1 cm–1、光程为24 m下的吸光度光谱
Fig. 1. Absorbance spectrum of each gas at a resolution of 1 cm–1 and an optical path of 24 m.
图 2 透过率光谱的最小透过率与光程、分辨率的关系
Fig. 2. Relationship of the minimum transmittance of the transmittance spectrum to the optical path and resolution.
图 3 叠加噪声的透过率仿真光谱 (a)未叠加噪声与叠加噪声的仿真光谱图对比; (b)随机100次叠加0.001标准偏差的噪声的仿真光谱图的反演浓度
Fig. 3. Transmittance simulation spectrum with noise added: (a) Comparing the simulated spectrogram with no noise added and noise added; (b) inversion concentration of simulated spectra with noise with 0.01 standard deviation added randomly 100 times.
图 5 光谱拟合结果 (a) 2097—2242 cm–1拟合N2O和CO; (b) 3001—3150 cm–1拟合CH4; (c) 2150—2310 cm–1拟合12CO2和13CO2
Fig. 5. Spectral fitting results of analysis bands: (a) Fitting N2O and CO at 2097−2242 cm–1; (b) fitting CH4 at 3001−3150 cm–1; (c) fitting 12CO2 and 13CO2 at 2150− 2310 cm–1
图 7 均方根噪声直接反演CO2浓度的拟合结果
Fig. 7. Fitting results of direct inversion of CO2 volume concentration by root mean square noise.
表 1 WMO范围内建议的测量网络兼容性
Table 1. Recommended measurement network compatibility within WMO.
Component Wave number/cm–1 Extended network
compatibility goalRange in unpolluted
troposphereRange covered by the
WMO scaleCO2/(μmol·mol–1) 2150—2310 0.2 380—450 250—520 N2O/(nmol·mol–1) 2097—2242 0.3 325—335 260—370 CO/(nmol·mol–1) 2097—2242 5 30—300 30—500 CH4/(nmol·mol–1) 2810—3150 5 1750—2100 300—5900 
下载: 导出CSV
表 2 检测限结果对比
Table 2. Retrieving concentration from actual spectral data of low noise detector.
Componentsequence CO2/(μmol·mol–1) N2O/(nmol·mol–1) CO/(nmol·mol–1) CH4/(μmol·mol–1) DL of MCT detector experimental measurement 6.95634 30.01392 32.98644 0.01947 DL of simulated spectrum detection 3.24915 15.63831 41.69358 0.02526 DL of MIP detector experimental measurement 2.43627 6.35112 16.89 0.012
下载: 导出CSV
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[1] Arevalo-Martinez D L, Beyer M, Krumbholz M, Piller I, Kock A, Steinhoff T, Körtzinger A, Bange H W 2013 Ocean Sci. 9 1071
Google Scholar
[2] Baer D, Gupta M, Leen J B, Berman E 2012 American Laboratory 44 20
[3] Schibig M F, Steinbacher M, Buchmann B, Van Der Laan-Luijkx I, van Der Laan S, Ranjan S, Leuenberger M C 2015 Atmos. Meas. Tech. 8 57
Google Scholar
[4] Bacsik Z, Mink J, Keresztury G 2004 Appl. Spectrosc. Rev. 39 295
Google Scholar
[5] 程巳阳, 徐亮, 高闽光, 金岭, 李胜, 冯书香, 刘建国, 刘文清 2013 物理学报 62 124206
Google Scholar
Cheng S Y, Xu L, Cao M G, Jin L, Li S, Feng S X, Liu J G, Liu W Q 2013 Acta Phys. Sin. 62 124206
Google Scholar
[6] 焦洋, 徐亮, 高闽光, 金岭, 童晶晶, 李胜, 魏秀丽 2013 物理学报 62 140705
Google Scholar
Jiao Y, Xu L, Gao M G, Jin L, Tong J J, Li S, Wei X L 2013 Acta Phys. Sin. 62 140705
Google Scholar
[7] Griffith D W T, Jamie I, Esler M, Wilson S R, Parkes S D, Waring C, Bryant G W 2006 Isot. Environ. Health Stud. 42 9
Google Scholar
[8] Griffith D W T, Deutscher N M, Caldow C, Kettlewell G, Riggenbach M, Hammer S 2012 Atmos. Meas. Tech. 5 2481
Google Scholar
[9] Smale D, Sherlock V, Griffith D T, Moss R, Brailsford G, Nichol S, Kotkamp M 2019 Atmos. Meas. Tech. 12 637
Google Scholar
[10] Bak J, Clausen S 1999 Appl. Spectrosc. 53 697
Google Scholar
[11] Griffiths P R 1972 Anal. Chem. 44 1909
Google Scholar
[12] Griffiths P R, De Haseth J A 2007 Fourier Transform Infrared Spectrometry (Vol. 171) (New Jersey: John Wiley & Sons, Inc) pp161–164
[13] Esler M B, Griffith D W T, Wilson S R, Steele L P 2000 Anal. Chem. 72 206
Google Scholar
[14] Esler M B, Griffith D W T, Wilson S R, Steele L P 2000 Anal. Chem. 72 216
Google Scholar
[15] Haaland D M, Easterling R G, Vopicka D A 1985 Appl. Spectrosc. 39 73
Google Scholar
[16] Zimmermann B, Kohler A 2013 Appl Spectrosc 67 892
Google Scholar
[17] Liu T T, Liu H, Chen Z Z, Lesgold A M 2018 IEEE Trans. Ind. Inf. 14 5268
Google Scholar
[18] Liu H, Li Y, Zhang Z, Liu S, Liu T 2018 Opt. Express 26 22837
Google Scholar
[19] Liu L, Huan H, Li W, Mandelis A, Wang Y, Zhang L, Zhang X, Yin X, Wu Y, Shao X 2021 Photoacoustics 21 100228
Google Scholar
[20] Hill C, Gordon I E, Kochanov R V, Barrett L, Wilzewski J S, Rothman L S 2016 J. Quant. Spectrosc. Radiat. Transfer 177 4
Google Scholar
[21] Kochanov R V, Gordon I, Rothman L, Wcisło P, Hill C, Wilzewski J 2016 Spectrosc. Radiat. Transfer 177 15
Google Scholar
[22] Gordon I E, Rothman L S, Hargreaves R, Hashemi R, Karlovets E, Skinner F, Conway E, Hill C, Kochanov R, Tan Y 2021 Transfer 277 107949
[23] Manning C J, Griffiths P R 1997 Appl. Spectrosc. 51 1092
Google Scholar
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