典型饲用氨基酸的太赫兹光谱检测与密度泛函理论指认分析

doi:10.3964/j.issn.1000-0593(2024)05-1269-08

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Abstract To explore the terahertz band fingerprint properties of typical amino acids used for feeding low-protein diets to livestock and poultry and their correlation with molecular structure, this paper presents experimental analysis and theoretical vibrational calculations of six feed amino acids, including methionine, based on terahertz time-domain spectroscopy technique and Density Functional Theory (DFT). First, experimental samples of amino acids were prepared. Their terahertz absorption spectra were measured from 0.5 to 2.0 THz. It was found that methionine at 1.48 and 1.54 THz, lysine at 0.95 and 1.67 THz, tryptophan at 1.2 and 1.4 THz, threonine at 1.42 THz, histidine at 1.4 THz, isoleucine at 1.41 and 1.51 THz showed significant absorption characteristics; Then, GaussView software was used to construct the single-molecule structures of the six amino acids, and the structure was optimized by applying the B3LYP/6-311G (d, p) level of theory of DFT theory. The spectral properties of their terahertz bands were obtained through theoretical calculations. It was found that methionine at 1.51 THz, lysine at 0.89 and 1.68 THz, tryptophan at 0.67 and 1.39 THz, threonine at 1.4 THz, histidine at 1.4 THz, and isoleucine at 1.56 and 1.75 THz certain absorptionwere present. Which is consistent withthe actual experimental measurement of the absorption peaks. Finally, the vibrational modes of the six amino acids at the absorption peaks in the 0.5～2.0 THz band were analyzed by Gaussian software, and it was found that the absorption peak at 1.51 THz for methionine originated from the in-plane rocking vibration of itsmethyl group; the absorption peaks at 0.89 and 1.68 THz for lysine originated from the rotation of carboxyl group and the in-plane bending vibration of itsamino group; the characteristic peak at 1.39 THz for tryptophan originated from the out-of-plane bending of itscarboxyl group; the absorption peak at 1.4 THz for threonine originated from the out-of-plane bending of itscarboxyl group and the in-plane rocking vibration of itsamino group; the absorption peak at 1.4 THz for histidine originated from the in-plane bending of itsamino group and the overall rocking vibration; the absorption peaks at 1.56 THz for isoleucine originated from the overall rocking of its methyl groupsand amino groups and the out-of-plane rocking vibration of its carboxyl group, and the characteristic peaks at 1.75 THz originated from the overall rocking of its methyl group and out-of-plane rocking vibration of its carboxyl group. This study is a theoretical reference for the rapid qualitative and quantitative studies of typical feedamino acids using terahertz spectroscopy.

Key words：Low-protein diets; Amino acid; Terahertz; Density functional

Received: 2023-10-07 Accepted: 2023-12-09

ZTFLH:

O433.4

Corresponding Authors: LI Bin E-mail: agrithz@163.com

Cite this article:

LIANG Shuang,WANG Ying,ZHAO Wen-wen, et al. Terahertz Detection and Density Functional Theory Identify Analysis of Typical Feed Amino Acid[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(05): 1269-1276.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2024)05-1269-08 OR https://www.gpxygpfx.com/EN/Y2024/V44/I05/1269

[1] YUAN Jian-min(袁建敏). Feed Industry(饲料工业), 2021, 42(7): 1.
[2] LIANG Yao-wen, GUO Zhang-yi, QI Qi-en, et al(梁耀文，郭长义，柒启恩，等). Chinese Journal of Animal Nutrition(动物营养学报), 2021, 33(3): 1766.
[3] National Standard of the People's Republic of China(中华人民共和国国家标准). GB/T 18246—2019. Determination of Amino Acids in Feeds(饲料中氨基酸的测定). Issued by: State Administration of Market Supervision, National Standardization Management Committee.
[4] QI Liang, ZHAO Mao-cheng, ZHAO Jie, et al(齐亮，赵茂程，赵婕，等). Transactions of the Chinese Society for Agricultural Machinery(农业机械学报), 2017, 48(12): 346.
[5] Liu L R, Li B, Zhu J, et al. Vibrational Spectroscopy, 2023, 126: 103533.
[6] ZHANG Bo-huai, GUO Kai(张博淮，郭凯). Aero Weaponry(航空兵器), 2022, 29(5): 28.
[7] ZHOU Min, CUI Zhi-hang, SHAN Lei(周敏，崔志航，单蕾). Transactions of the Chinese Society of Agricultural Engineering(农业工程学报), 2023, 39(14): 200.
[8] Ruan X J, Xie L F, Liu J, et al. Journal of Hazardous Materials, 2024, 462: 132702.
[9] Ichinose J, Oba K, Arase Y, et al. Food Chemistry, 2024, 435: 137505.
[10] Sun J N, Sui M S, Wang T, et al. Science of the Total Environment, 2024, 906: 167760.
[11] Eskandari V, Sahbafar H, Zeinalizad L, et al. Journal of Molecular Structure, 2023, 1274: 134497.
[12] Holanda R O, Silva C B, Filho J G S, et al. Vibrational Spectroscopy, 2018, 98: 69.
[13] XIN Na, GUO Liang, DENG Lu-fang, et al(辛娜，郭亮，邓露芳，等). Feed Research(饲料研究), 2021, 44(9): 143.
[14] Noel S J, Jorgensen H J H, Knudsen K E B. Animal Nutrition, 2021, 7(4): 1242.
[15] WANG Wei-ning, LI Hong-qi, ZHANG Yan, et al(王卫宁，李洪起，张岩，等). Acta Physico-Chimica Sinica(物理化学学报), 2009, 25(10): 2074.
[16] Yi W T, Yu J P, Xu Y T, et al. Instrumentation Science & Technology, 2017, 45(4): 423.
[17] SHI Wei, WANG Hai-qing, HOU Lei, et al(施卫，王海青，侯磊，等). Scientia Sinica(Physica, Mechanica & Astronomica)(中国科学: 物理学力学天文学), 2021, 51(5): 90.
[18] ZHENG Zhuan-ping, LIU Yu-hang, ZENG Fang, et al(郑转平，刘榆杭，曾芳，等). Acta Physica Sinica(物理学报), 2023, 72(8): 083201.
[19] Bian Y J, Zhang X, Zhu Z Q, et al. Journal of Molecular Structure, 2021, 1232: 129952.
[20] HUANG Yu-qing, LI Qian, LI Xiao-hui, et al(黄玉青，李茜，李晓辉). New Technology & New Products of China(中国新技术新产品), 2022, (20): 1.
[21] Wang F, Sun X L, Zan J N, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 265: 120344.
[22] HUANG Li-juan, ZHANG Xin, WANG Guo, et al(黄丽娟，张欣，王果，等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2017, 37(8): 2462.
[23] Pan T T, Li S P, Zou T, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2017, 178: 19.