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由于HITRAN数据库中NH3在4296—4302 cm–1范围的谱线参数主要源于理论计算, 与实际情况存在差异. 为了修正数据库中该范围内NH3的谱线参数, 本文利用可调谐二极管激光吸收光谱(TDLAS)技术和计量学理论, 测量2—10 Torr(1 Torr = 133.322 Pa)高纯NH3在4296—4302 cm–1范围内的吸收光谱, 综合考虑压强、温度、气池光程、波数、线型拟合等主要影响因素, 对NH3在该波段的主要吸收谱线的线强和自展宽系数进行了反演和不确定度计算. 测量得到的线强与同行最新测量结果偏差在20%以内, 自展宽系数与HITRAN2020数据库偏差在14%以内, 二者的不确定度范围分别为0.63%—2.7%和0.77%—5.4%, 均小于HITRAN数据库中的不确定度范围10%—20%, 测量的部分谱线光谱参数在HITRAN中没有记录, 本文获得的结果对于补充和修正HITRAN数据中4296—4302 cm–1范围NH3的谱线参数具有参考意义.Spectral parameters of NH3 in a range of 4296–4302 cm–1 in the HITRAN database are different from the actual situation as they are derived from theoretical calculations. In order to correct the spectral parameters of NH3 in this range in HITRAN, tunable diode laser absorption spectroscopy (TDLAS) technology and metrological theory are used to measure the absorption spectrum high-purity NH3 in the range of 4296–4302 cm–1 at 2–10 Torr. The line intensity and self-broadening coefficient of the main absorption line of NH3 in this band are retrieved and their uncertainty are calculated by comprehensively considering main factors including pressure, temperature, optical path of gas cell, wavenumber and line shape fitting. The discrepancies between our measured line intensities and latest peer-measured results are within 20%. The biases between our self-broadening coefficients and the ones in HITRAN2020 are within 14%. Their uncertainties are in a range of the 0.63–2.7% and 0.77–5.4%, respectively, which are smaller than the uncertainty range of 10–20% in the HITRAN database. Some of the measured spectral parameters are not recorded in HITRAN. The experimental results in this work are of significant reference in supplementing and correcting the HITRAN spectral parameters of NH3 in the range of 4296–4302 cm–1.
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Keywords:
- ammonia /
- laser absorption spectroscopy /
- TDLAS /
- line intensity /
- self-broadening coefficient
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Long J X, Zhang Y J, Shao L, Ye Q, He Y, You K, Sun X Q 2022 Spectrosc. Spect. Anal. 42 (in press) (in Chinese)
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图 1 TDLAS实验装置示意图(DFB: 分布式反馈激光器; D: InGaAs探测器; VG: 真空计; BV: 球阀; NV: 针阀)
Fig. 1. Schematic of TDLAS setup (DFB: distributed feedback; D: detector (InGaAs); VG: Vacuum gauge; BV: Ball valve; NV: Needle valve).
图 2 不同气压下NH3在4296.4—4297.7 cm–1的探测器信号和扫描的相对波数
Fig. 2. Detector signal and scanned relative wavenumber for NH3 in 4296.4–4297.7 cm–1 at different pressure.
图 3 不同气压下4296.4—4297.7 cm–1范围内4条谱线的光谱吸光度与Voigt线型拟合
Fig. 3. Spectral absorbance and Voigt fitting for 4 spectral lines in 4296.4–4297.7 cm–1 at different pressure.
图 4 不同气压下(a)积分吸光度, (b)洛伦兹半高全宽的线性回归分析
Fig. 4. Linear regression analysis for (a) integral absorbance and (b) Lorentzian FWHM at different pressure.
表 1 测量线强和自展宽系数与HITRAN2020及同行数据对比
Table 1. Comparison of measured line intensity and self-broadening coefficient with HITRAN2020 and peer data.
ν0/cm–1 S(T0)/(10–22 cm·molecule–1) γself/(cm–1·atm–1) Čermák TW HT RTW/% TW HT RTW/% 4296.6529 5.736 5.846 (37) 6.421 b 0.63 0.4402(34) 0.5 b 0.77 4297.0146 25.82 23.68(15) 29.37 b 0.63 0.588(13) 0.5 b 2.2 4297.4443 7.023 6.162(39) 7.806 b 0.63 0.2967(27) 0.299 a 0.91 4297.5699 3.541 3.137(22) 3.853 b 0.70 0.3118(59) 0.299 a 1.9 4298.0294 0.6318 0.6343(86) 0.558 b 1.3 0.4465(80) 0.486 b 1.8 4298.1663 0.6375 0.6944(97) 0.00336 b 1.4 0.2741(94) 0.5 b 3.4 4298.2543 5.41 5.486(64) 5.999 b 1.2 0.3255(67) 0.328 a 2.1 4298.8221 0.6283 0.6611(60) None 0.90 0.2634(90) None 3.4 4298.8582 0.7484 0.6855(61) 0.725 b 0.89 0.320(11) 0.327 b 3.4 4299.7252 11.14 9.751(81) 11.16 b 0.83 0.3960(82) 0.452 a 2.1 4300.1409 7.686 6.174(57) 6.921c 0.92 0.3958(80) 0.364 a 2.0 4300.2839 2.045 1.674(23) 1.803 b 1.3 0.220(12) 0.255 b 5.4 4300.654 0.5549 0.669(18) None 2.7 0.485(13) None 2.7 4300.7518 1.068 1.1089(86) 0.893 b 0.77 0.2138(85) 0.486 b 3.9 4301.131 6.906 6.415(45) 7.385 b 0.70 0.3995(54) 0.455 a 1.3 注: TW代表本文工作, RTW 代表本工作数据的相对标准不确定度, Čermák代表Čermák等[16]测量的线强数据, HT代表HITRAN2020, T0 = 296 K; a不确定度2%—5%, b不确定度10%—20%, c不确定度 > 20%; 括号中的数字表示标准不确定度(如5.846 (37)表示5.846 ± 0.037), None表示HITRAN2020没有该谱线数据. 
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表 2 4297.01 cm–1处不同输入参量在单次测量中的不确定度贡献
Table 2. Uncertainty contribution of different input parameters for one measurement at 4297.01 cm–1.
Quantity Value Relative uncertainty/% Index of uncertainty contribution/% S(T0) γself p 1.17 × 10–3 MPa 0.2 10.07 0.82 T 296.2 K 0.21 11.11 0.9 L 81.61 cm 0.51 65.53 5.34 A 0.055837 cm–1 0.203 Afit 0.055837 cm–1 0.037 0.34 kν 1 0.2 10.07 kLf 1 0.107 2.88 S(T0) 2.368 × 10–21 cm/molecule 0.63 $\Delta {\nu _{\text{L}}}$ 0.0142 cm–1 0.21 $\Delta {\nu _{ {\text{L,fit} } } }$ 0.0142 cm–1 0.07 0.1 kν 1 0.2 0.82 kLf 1 2.12 92.02 γself 0.588 cm–1/atm 2.21
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[1] Kwak D, Lei Y, Maric R 2019 Talanta 204 713
Google Scholar
[2] Guo X, Zheng F, Li C, Yang X, Li N, Liu S, Wei J, Qiu X, He Q 2019 Opt. Lasers Eng. 115 243
Google Scholar
[3] Bolshov M A, Kuritsyn Yu A, Romanovskii Yu V 2015 Spectrochim. Acta B 106 45
Google Scholar
[4] Du Z, Zhang S, Li J, Gao N, Tong K 2019 Appl. Sci. 9 338
Google Scholar
[5] Kireev S V, Shnyrev S L 2018 Laser Phys. Lett. 15 035705
Google Scholar
[6] Gordon I E, Rothman L S, Hill C, Kochanov R V, Tan Y, Bernath P F, Birk M, Boudon V, Campargue A, Chance K V, Drouin B J, Flaud J M, Gamache R R, Hodges J T, Jacquemart D, Perevalov V I, Perrin A, Shine K P, Smith M A H, Tennyson J, Toon G C, Tran H, Tyuterev V G, Barbe A, Császár A G, Devi V M, Furtenbacher T, Harrison J J, Hartmann J-M, Jolly A, Johnson T J, Karman T, Kleiner I, Kyuberis A A, Loos J, Lyulin O M, Massie S T, Mikhailenko S N, Moazzen-Ahmadi N, Müller H S P, Naumenko O V, Nikitin A V, Polyansky O L, Rey M, Rotger M, Sharpe S W, Sung K, Starikova E, Tashkun S A, Auwera J V, Wagner G, Wilzewski J, Wcisło P, Yu S, Zak E J 2017 J. Quant. Spectrosc. Ra. 203 3
Google Scholar
[7] Jacquinet-Husson N, Armante R, Scott N A, Chédin A, Crépeau L, Boutammine C, Bouhdaoui A, Crevoisier C, Capelle V, Boonne C, Poulet-Crovisier N, Barbe A, Chris Benner D, Boudon V, Brown L R, Buldyreva J, Campargue A, Coudert L H, Devi V M, Down M J, Drouin B J, Fayt A, Fittschen C, Flaud J-M, Gamache R R, Harrison J J, Hill C, Hodnebrog Ø, Hu S-M, Jacquemart D, Jolly A, Jiménez E, Lavrentieva N N, Liu A-W, Lodi L, Lyulin O M, Massie S T, Mikhailenko S, Müller H S P, Naumenko O V, Nikitin A, Nielsen C J, Orphal J, Perevalov V I, Perrin A, Polovtseva E, Predoi-Cross A, Rotger M, Ruth A A, Yu S S, Sung K, Tashkun S A, Tennyson J, Tyuterev Vl G, Vander Auwera J, Voronin B A, Makie A 2016 J. Mol. Spectrosc. 327 31
Google Scholar
[8] Rothman L S, Gordon I E, Barber R J, Dothe H, Gamache R R, Goldman A, Perevalov V I, Tashkun S A, Tennyson J 2010 J. Quant. Spectrosc. Ra. 111 2139
Google Scholar
[9] Jia H, Zhao W, Cai T, Chen W, Zhang W, Gao X 2009 J. Quant. Spectrosc. Ra. 110 347
Google Scholar
[10] 聂伟, 阚瑞峰, 许振宇, 杨晨光, 陈兵, 夏晖晖, 魏敏, 陈祥, 姚路, 李杭, 范雪丽, 胡佳屹 2017 物理学报 66 054207
Google Scholar
Nie W, Kan R F, Xu Z Y, Yang C G, Chen B, Xia H H, Wei M, Chen X, Yao Lu, Li H, Fan X L, Hu J Y 2017 Acta Phys. Sin. 66 054207
Google Scholar
[11] Pogány A, Balslev-Harder D, Braban C F, Cassidy N, Ebert V, Ferracci V, Hieta T, Leuenberger D, Martin N A, Pascale C, Peltola J, Persijn S, Tiebe C, Twigg M M, Vaittinen O, van Wijk J, Wirtz K, Niederhauser B 2016 Meas. Sci. Technol. 27 115012
Google Scholar
[12] Sur R, Spearrin R M, Peng W Y, Strand C L, Jeffries J B, Enns G M, Hanson R K 2016 J. Quant. Spectrosc. Ra. 175 90
Google Scholar
[13] 李梦琪, 张玉钧, 何莹, 尤坤, 范博强, 余冬琪, 谢皓, 雷博恩, 李潇毅, 刘建国, 刘文清 2020 物理学报 69 074201
Google Scholar
Li M Q, Zhang Y J, He Y, You K, Fan B Q, Yu D Q, Xie H, Lei B E, Li X Y, Liu J G, Liu W Q 2020 Acta Phys. Sin. 69 074201
Google Scholar
[14] Raza M, Ma L, Yao S, Chen L, Ren W 2021 Fuel 305 121591
Google Scholar
[15] Čermák P, Hovorka J, Veis P, Cacciani P, Cosléou J, El Romh J, Khelkhal M 2014 J. Quant. Spectrosc. Ra. 137 13
Google Scholar
[16] Čermák P, Cacciani P, Cosléou J 2021 J. Quant. Spectrosc. Ra. 274 107861
Google Scholar
[17] Gordon I E, Rothman L S, Hargreaves R J, Hashemi R, Karlovets E V, Skinner F M, Conway E K, Hill C, Kochanov R V, Tan Y, Wcisło P, Finenko A A, Nelson K, Bernath P F, Birk M, Boudon V, Campargue A, Chance K V, Coustenis A, Drouin B J, Flaud J –M., Gamache R R, Hodges J T, Jacquemart D, Mlawer E J, Nikitin A V, Perevalov V I, Rotger M, Tennyson J, Toon G C, Tran H, Tyuterev V G, Adkins E M, Baker A, Barbe A, Canè E, Császár A G, Dudaryonok A, Egorov O, Fleisher A J, Fleurbaey H, Foltynowicz A, Furtenbacher T, Harrison J J, Hartmann J M, Horneman V M, Huang X, Karman T, Karns J, Kassi S, Kleiner I, Kofman V, Kwabia–Tchana F, Lavrentieva N N, Lee T J, Long D A, Lukashevskaya A A, Lyulin O M, Makhnev V Yu, Matt W, Massie S T, Melosso M, Mikhailenko S N, Mondelain D, Müller H S P, Naumenko O V, Perrin A, Polyansky O L, Raddaoui E, Raston P L, Reed Z D, Rey M, Richard C, Tóbiás R, Sadiek I, Schwenke D W, Starikova E, Sung K, Tamassia F, Tashkun S A, Vander Auwera J, Vasilenko I A, Vigasin A A, Villanueva G L, Vispoel B, Wagner G, Yachmenev A, Yurchenko S N 2022 J. Quant. Spectrosc. Ra. 277 107949
Google Scholar
[18] Down M J, Hill C, Yurchenko S N, Tennyson J, Brown L R, Kleiner I 2013 J. Quant. Spectrosc. Ra. 130 260
Google Scholar
[19] Nemtchinov V, Sung K, Varanasi P 2004 J. Quant. Spectrosc. Ra. 83 243
Google Scholar
[20] Nwaboh J A, Pratzler S, Werhahn O, Ebert V 2017 Appl. Spectrosc. 71 888
Google Scholar
[21] Hanson R K, Spearrin R M, Goldenstein C S 2016 Spectroscopy and Optical Diagnostics for Gases (Cham: Springer International Publishing) p125
[22] Li J, Du Y, Peng Z, Ding Y 2019 J. Quant. Spectrosc. Ra. 224 197
Google Scholar
[23] Nwaboh J A, Qu Z, Werhahn O, Ebert V 2017 Appl. Opt. 56 E84
Google Scholar
[24] International Organization for Standardization 2008 https://www.iso.org/cms/render/live/en/sites/isoorg/contents/ data/standard/05/04/50461.html
[25] 龙江雄, 张玉钧, 邵立, 叶庆, 何莹, 尤坤, 孙晓泉 2022 光谱学与光谱分析 42 in press
Long J X, Zhang Y J, Shao L, Ye Q, He Y, You K, Sun X Q 2022 Spectrosc. Spect. Anal. 42 (in press) (in Chinese)
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