| 光谱学与光谱分析 |
|
|
|
|
|
| Influence of Concentration Sequence on the Signal-to-Noise Ratio of Cross Peaks of 2D Asynchronous Spectra Generated by Using the DAOSD Approach |
| ZHANG Jin1, 2, GUO Ran2, KANG Ting-guo1*, HE An-qi2, WENG Shi-fu2, XIA Jin-ming3, LING Xiao-feng4, XU Yi-zhuang2*, WU Jin-guang2 |
| 1. College of Pharmacy, Liaoning University of Traditional Chinese Medicine, Shenyang 110032, China2. Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China3. Shenyang Dootel Biopharmaceutical Research Center, Shenyang 110031, China4. Peking University Third Hospital, Beijing 100083, China |
|
|
|
|
Abstract In the present work, computer simulation was performed on a model chemical system where two solutes (denoted as P and Q, respectively) are dissolved in the same solution. Under intermolecular interaction between P and Q, part of P undergoes subtle structural variation and converts into U while part of Q converts into V. The strength of intermolecular interaction can be characterized by the corresponding equilibrium constant K. Our preliminary studies indicate that the S/N ratio of cross peak increases considerably as n increases. Moreover, the S/N ratio of the cross peak from the asynchronous spectra can be improved significantly when the suitable concentrations of P and Q are adopted. This work is helpful for a selection of suitable concentration sequence to maximize S/N ratio of cross peaks in the 2D asynchronous spectra generated by using the DAOSD approach proposed in our previous study so that weak intermolecular interaction can be probed.
|
|
Received: 2014-11-30
Accepted: 2015-02-05
|
|
|
|
Corresponding Authors:
KANG Ting-guo,XU Yi-zhuang
E-mail: xyz@pku.edu.cn; Kangtg@lnutcm.edu.cn
|
|
[1] Wu T, Li C H, You X Z. Vibrational Spectroscopy, 2012, 63: 451.
[2] Jiang H, Chen R R, Wang H C, et al. Chinese Chemical Letters, 2012, 23(5): 599.
[3] Tian L F, Liu Z F, Kong L, et al. Chinese Chemical Letters, 2012, 23(11): 1283.
[4] Singh R N, Baboo V, Rawat P, et al. Journal of Molecular Structure, 2013, 1037: 338.
[5] Brizuela A B, Raschi A B, Castillo M V, et al. Journal of Molecular Structure, 2014, 1074: 144.
[6] Noda I. J. Am. Chem. Soc., 1989, 111(21): 8116.
[7] Noda I. Applied Spectroscopy, 1990, 44(4): 550.
[8] Noda I. Applied Spectroscopy, 1993, 47(9): 1329.
[9] Thomas M, Richardson H. Vibrational Spectroscopy, 2000, 24(1): 137.
[10] Kamarzell T J, Middaugh C R, Biochemistry, 2007, 46(34): 9762.
[11] Pi F W, Shinzawa H, Czarnecki M A, et al. Journal of Molecular Structure, 2010, 974(Suppl.): 40.
[12] Zhang L P, Noda I, Wu Y Q. Journal of Molecular Structure, 2010, 974(1-3): 80.
[13] Shinzawa H, Genkawa T, Kanematsu W, et al. Journal of Molecular Structure, 2012, 1028: 164.
[14] Ryu S R, Bae W M, Hong W J, et al. Vibrational Spectroscopy, 2012, 60(Suppl.): 168.
[15] Qi J, Li H Z, Huang K, et al. Applied Spectroscopy, 2007, 61(12): 1359.
[16] Qi J, Huang K, Gao X X, et al. Journal of Molecular Structure, 2008, 883: 116.
[17] Liu Y H, Zhang C F, Liu S X, et al. Journal of Molecular Structure, 2008, 883: 124.
[18] Chen J, Zhang C F, Li H Z, et al. Journal of Molecular Structure, 2008, 883: 129.
[19] Li H Z, Tao D L, Qi J, et al. Spectrochimica Acta Part A, 2014, 124: 697.
[20] Zhang C F, Huang K, Li H Z, et al. J. Phys. Chem. A, 2009, 113(44): 12142.
[21] Li X P, Pan Q H, Chen J, et al. Applied Spectroscopy, 2011, 65(8): 901.
[22] Li X P, Liu S X, Chen J, et al. Vibrational Spectroscopy, 2012, 60: 212.
[23] Li X P, Bi Q, Liu S X, et al. Journal of Molecular Structure, 2013, 1034: 101.
[24] Li X P, Fan X K, Huang K, et al. Journal of Molecular Structure, 2014, 1069: 127.
[25] Chen J, Bi Q Liu S X, et al. J. Phys. Chem. A, 2012, 116(45): 10904.
[26] Gao Y L, Liu J, Liu Y H, et al. Journal of Molecular Structure, 2014, 1069: 205.
[27] Bi Q, Chen J, Li X P, et al. Journal of Molecular Structure, 2014, 1069: 211.
[28] Liu J, Gao Y L, Zheng L R, et al. Journal of Molecular Structure, 2014, 1069: 217.
[29] Bi Q, Chen J, Li X P, et al. Journal of Molecular Structure, 2014, 1069: 264. |
| [1] |
LI Xiao-jun, HE Xian-li, SONG Rui-juan. Theoretical Study of Structures, Stabilities, and Infrared Spectra of the Alkali-Metal (Li2F)nM (M=Li, Na, K; n=1, 2) Clusters[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2064-2069. |
| [2] |
JIAN Kuo1,2，LIU Shun-xi4，CHEN Yi-lin3，FU Xue-hai2,3*. Infrared Spectroscopic Study on the Structure Evolution of Low Rank Coal and Its Correlation with Carbon Isotope of Alkane Gas in Pyrolysis Process[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2070-2075. |
| [3] |
WANG Shuai1, XU Jun-ping1, WANG Nan1, LEI Wan-ying1, FAN Xi-yan1, DOU Sen2, 3*. Structural Characteristics of Mineral-Microbial Residues Formed by Microbial Utilization of Lignin Joined with Fe, Al, Mn-Oxides Based on FT-IR and SEM Techniques[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2086-2093. |
| [4] |
WANG Wen-xiu, PENG Yan-kun*, FANG Xiao-qian, BU Xiao-pu. Characteristic Variables Optimization for TVB-N in Pork Based on Two-Dimensional Correlation Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2094-2100. |
| [5] |
HU Hua-ling1, 2, 3, LI Meng2, 3*, HE Xiao-song2, 3, XI Bei-dou2, 3, ZHANG Hui2, 3, LI Dan2, 3, HUANG Cai-hong2, 3, TAN Wen-bing2, 3. FTIR Spectral Characteristics of Rice Plant Growing in Mercury Contaminated Soil[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2081-2085. |
| [6] |
LE Ba Tuan1, 3, XIAO Dong1*, MAO Ya-chun2, SONG Liang2, HE Da-kuo1, LIU Shan-jun2. Coal Classification Based on Visible, Near-Infrared Spectroscopy and CNN-ELM Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2107-2112. |
| [7] |
MA Dian-xu1, LIU Gang1*, OU Quan-hong1, YU Hai-chao1, LI Hui-mei1, SHI You-ming2. Discrimination of Common Wild Mushrooms by FTIR and Two-Dimensional Correlation Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2113-2122. |
| [8] |
DAI Li-li, SHI Guang-hai*, YUAN Ye, WANG Mei-li, WANG Yan. Infrared Spectroscopic Characteristics of Borneo and Madagascar Copal Resins and Rapid Identification between Them and Ambers with Similar Appearances[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2123-2131. |
| [9] |
WANG Jie-jun1, CHEN Jia1,2, YE Song1, DONG Da-ming2*. Monitoring of Grape Decay via Its Volatiles Based on Open-Path Fourier Transform Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2132-2135. |
| [10] |
LIU Jin, LUAN Xiao-li*, LIU Fei. Near Infrared Spectroscopic Modelling of Sodium Content in Oil Sands Based on Lasso Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2274-2278. |
| [11] |
ZHANG Hao1, 2, 5, WANG Lin3, LONG Hong-ming2, 4, 5. Study on Composite Activating Mechanism of Alkali Steel Slag Cementations Materials by XRD and FTIR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2302-2306. |
| [12] |
JU Wei1，LU Chang-hua1, 2，ZHANG Yu-jun2，JIANG Wei-wei1，WANG Ji-zhou1，LU Yi-bing2. Open-Path Fourier Transform Infrared Spectrum De-Noising Based on Improved Threshold Lifting Wavelet Transform and Adaptive Filter[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1684-1690. |
| [13] |
SUN Heng1, JIN Hang2，3, HU Qiang1, KANG Ping-de1, CHEN Jun-fei1, HE Jia-wei1*, WANG Yuan-zhong2，3*. Infrared Spectroscopy Combined with Chemometrics for Rapid Determination of Total Flavonoids in Dendrobium Officinale[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1702-1707. |
| [14] |
LI Yun1,2,3, ZHANG Ji1,2, LIU Fei4, XU Fu-rong3, WANG Yuan-zhong1,2*, ZHANG Jin-yu1,2,3*. Prediction of Total Polysaccharides Content in P. notoginseng Using FTIR Combined with SVR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1696-1701. |
| [15] |
YU Hui-ling1, MEN Hong-sheng2, LIANG Hao2, ZHANG Yi-zhuo2*. Near Infrared Spectroscopy Identification Method of Wood Surface Defects Based on SA-PBT-SVM[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1724-1728. |
|
|
|
|
