No. 5 1 May 2018 ACTA CHINESE MEDICINE Vol. 33 No HNMR COPD * H 1 H nuclear m

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1 1 HNMR COPD * H 1 H nuclear magnetic resonance 1 HNMR chronic obstructive pulmonary disease COPD h 2 ml 1 HNMR SIMCA-P + principal component analysis PCA partial least squares discrimination analysis PLS-DA orthogonal partial least square-discriminant analysis OPLS-DA PCA PLS-DA P < OPLS-DA R 2 X = 32. 6% Q 2 = P < P < COPD COPD. 1 HNMR COPD J H DOI /j. issn R A Serum Metabonomic Features in Acute Exacerbation of Chronic Obstructive Pulmonary Disease with Syndrome of Phlegm and Heat Accumulated in Lung with 1 HNMR Modality YANG Xiuyun 1 2 HUANG Feihua 1 WANG Qingxian 1 WU Meiqian 1 ZHANG Yongjiang 2 WANG Xiaoping 2 YANG Zhongliang 3 1. Tongde Hospital of Zhejiang Province Hangzhou Zhejiang China Haiyan County Hospital of Traditional Chinese Medicine Haiyan Zhejiang China Shanghai Pu'nan Hospital of Pudong New District Shanghai China Abstract Objective To explore the serum metabonomic features in acute exacerbation of chronic obstructive pulmonary disease AECOPD with syndrome of phlegm and heat accumulated in the lung by 1 H nuclear magnetic resonance 1 H NMR modality. Methods 30AECOPD in-patients with syndrome of phlegm and heat accumulated in the lung were recruited in this study. Fasting venous blood samples were taken from AECOPD patients within 24 hours after admission acute exacerbation group and after their entrance to stable stage after routine treatment combined with traditional Chinese medicine stable stage group respectively. One-di- * B 2014KYB ZA Y3B

2 mensional hydrogen proton spectra of serum samples from two groups were measured by using 1 H NMR and the score values of which were analyzed by principal component analysis PCA and partial least square-discriminant analysis PLS-DA by using SIMCA- P + software in order to identify if there is differences in the serum metabolites between two groups. Then orthogonal partial least square-discriminant analysis OPLS-DA was used to judge the characteristic metabolite components between two groups. Results PCA and PLS-DA showed that there were obvious differences between serum metabolites and associated scores between two groups despite partial crossover. OPLS-DA indicated that R2X = 32. 6% Q2 = showing that the prediction efficiency of this model is medium and that the serum levels of pyruvate 3-hydroxybutyrate lysine glutamate and glutamine were significantly increased P < whereas serum levels of valine leucine isoleucine alanine choline 1-methylhistidine and histidine were significantly decreased P < in acute exacerbation group as compared to stable stage group indicating that obvious disturbance of energy and protein metabolism existed in AECOPD with syndrome of phlegm and heat accumulated in the lung. Conclusion Acute exacerbation of COPD with syndrome of phlegm and heat accumulated in the lung was predominantly associated with obvious disturbance in energy and protein metabolism supplying novel ideas for the prevention and treatment of AECOPD with syndrome of phlegm and heat accumulated in the lung. This conclusion needs to be proven by performing larger sample trials. Reference citation YANG Xiuyun HUANG Feihua WANG Qingxian et al. Serum Metabonomic Features in Acute Exacerbation of Chronic Obstructive Pulmonary Disease with Syndrome of Phlegm and Heat Accumulated in Lung with 1 HNMR Modality J. Acta Chinese Medicine Key words chronic obstructive pulmonary disease metabonomics 1 H nuclear magnetic resonance Syndrome of Phlegm and Heat accumulated in Lung chronic obstructive pulmonary disease COPD COPD ~ 80 Ⅲ FEV1% 30. 0%~ 49. 9% FEV1 /FVC < 70% 1 /3 3 1 H 1 Hnuclear magnetic resonance 1 HNMR COPD COPD COPD COPD ~ ± forced expiratory volume in lsecond FEV1 % ± % FEV1 / forced vital capacity FVC ± % g 2 d μg 3 d μg 3 d ~ 3 L min g 1 d - 1

3 V ppm 9. 5 ~ 0. 7 ppm ppm 6. 0 ~ 5. 5 ppm a b SIMCA-P + 1 principal component analy- 10 mg 2 d - 1 sis PCA 10 g 10 g 10 g 15 g 15 g 20 g 10 g ml 300 ml 150 ml 10 d PLS-DA h PLS-DA 2 ml r min min R 2 X R 2 Y Y 13 cm - 80 Q norell ST PLS- 7 Deuterium oxide /D2O CIL DA orthogonal Centrifuge 5415D Eppendorf Agilent NMR System 600 MHz DD2 Agilent partial least square-discriminant analysis OPLS- DA r r YKA SIMCA- loading Umetrics V7. 0 Mestrelab MestReNova 1. 8 P = r r r r 200 μl 400 μl r min min 13 cm μl COPD PCA NMR 1 H MHz 298 K 64 95% ppm 5 min μs 2 s 1 CPMG RD τ τ n - ACQ 2nτ 200 ms MestReNova PCA 4 SIMCA-P partial least squares discrimination analysis PLS-DA NMR X Y r R 2 X = 76. 2% Q 2 = COPD 1 HNMR PCA 721

4 COPD 16 1 HNMR 2. 3 COPD PLS-DA 1 HNMR 2 δ 5. 4 ~ 9. 0 δ 0. 7 ~ a b 1-MH 3-HB 3- Ace Acet Ala Asn Cho Cit Cr DMG For G Glc Gln Glu Gly GPC HX Ile L1 CH 3 - CH 2 n- L2 CH 3 - CH 2 n- L3 LDL CH 3 - CH 2 n- L4 VLDL CH 3 - CH 2 n- L5 VLDL -CH 2 -CH 2 -C = O L6 -CH 2 -CH = CH- L7 -CH 2 -C = O L8 8 = CH-CH 2 -CH = L9 9 -CH = CH- Lac Leu Lys NAG N- OAG O- PC Phe Pyr Tyr Val 2 COPD CPMG 1 HNMR 722 a b R 2 X = 32. 6% R 2 Y = Q 2 = R 2 = Q 2 = COPD PLS-DA

5 2. 4 COPD OPLS-DA R 2 X = 32. 6% Q 2 = COPD a b R 2 X = 32. 6% Q 2 = COPD OPLS-DA COPD 7 50 r a Valine Leucine Isoleucine 3-3-Hydroxybutyrate d d d d t d d dd Alanine d Lysine Glutamate Glutamine m m m m t m m t m m t Pyruvate s Chline s Methylhistidine Histidine s s s s Lipid br Lipid br Lipid br Lipid br a P = r s d t q m dd br 8 1 HNMR N- 9 1 HNMR 9 7 McGeachie 10 β 20 Zabek 11 1 HNMR 18 COPD COPD % 86. 7% 5 1 HNMR 3. 2 COPD 6 COPD 1 HNMR Wei COPD 723

6 2 3-3 STANCIOLE A E 1- COPD 3-4 GREEF J et al. Quantitative metabolomics based on gas chromatography mass spectrometry status and per- Nature A 6 KOEK M M JELLEMA R H spectives J. Metabolomics WEI H PASMAN W RUBINGH C COPD COPD D J MCGEACHIE M J DAHLIN A QIU W 13 3 Immun Inflamma Dis COPD data of serum sleep apnea syndrome J. Metabolomics COPD COPD 13 J. 1 HNMR J COPD COPD J J ORTEG N M CHISHOLM D et al. Cost effectiveness of strategies to combat chronic obstructive pulmonary disease and asthma in sub-saharan Africa and South East Asia mathematical modeling study J. BMJ e608.. J NICHOLSON J K LINDON J C. Systems biology metabonomics J et al. Urine metabolomics combined with the personalized diagnosis guided by Chinese medicine reveals subtypes of pre-diabetes J. Mol Biosyst et al. The metabolomics of asthma control a promising link between genetics and disease J. 11 ZABEK A STANIMIROVA I DEJA S et al. Fusion of the 1 HNMR urine and exhaled breath condensate in order to discriminate chronic obstructive pulmonary disease and obstructive J yangzlsh@ sina. com 724

57 mainly qi deficiency and yin deficiency. The most common syndrome types are kidney qi deficiency dual deficiency of qi and yin and kidney yin defic

57 mainly qi deficiency and yin deficiency. The most common syndrome types are kidney qi deficiency dual deficiency of qi and yin and kidney yin defic 36 1 2013 1 56 Journal of Beijing University of Traditional Chinese Medicine Vol. 36 No. 1 Jan. 2013 * ( 北京中医药大学东直门医院北京 100700) # 204 63. 73% 91. 67% 74. 51% 25 2 3 4 11 3 Z 1 Z 2 Z 3 70.