4 513 EESI-MS 3 h 2. 3 EESI-MS EESI α β a b 7 8 N MPa 1 5 ~ 8 Da 3. 5 kv 5 μl /min EESI-MS m /z 5 ~ 4 EESI-MS m /z > 4 2 S /N

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1 FENXI HUAXUE Chinese Journal of Analytical Chemistry ~ 517 DI /j. issn * PCA CA GC-MS EESI-MS 5 6 EESI-MS 6 EESI-MS 41 EESI-MS EESI 8 LTQ-XL Finnigan Xcalibur T2PV /L 5L- Tedlar SK Chemicals 2. 2 Tedlar 3 3 min 3 min 5L- Tedlar No. IRT1354 Nos No. 2124ACB7 * wuxiaoping2823@ aliyun. com

2 4 513 EESI-MS 3 h 2. 3 EESI-MS EESI α β a b 7 8 N MPa 1 5 ~ 8 Da 3. 5 kv 5 μl /min EESI-MS m /z 5 ~ 4 EESI-MS m /z > 4 2 S /N > 1 m /z a x2 1 b d 1 e f x2 x2 x x2 1 c x2 1 EESI-MS a b c d e f Fig. 1 EESI-MS spectra of exhaled gas from patients and normal subjects a b c MS data of exhaled gas from patients d e f MS data of exhaled gas from normal subjects PCA PCA

3 m /z 5 ~ 8 Excel Matlab Princomp PCA 2 PC3(7.%) a PC1(64.8%) PC2(16.4%) 34 例正常人 34 cases of normal 41 例病人 41 cases of patient b PC1 PC2 PC a PCA b Fig. 2 Principal component analysis PCA results a 3D plots of PCA score results b PCA loading results 2a PCA 225 PC1 PC2 PC % 16. 4% 7% 88. 2% PCA PC1 2b m /z m /z LTQ MS 3 m /z 74 C 3 H 7 N + 3a m /z 46 C CH 2 C m /z 32 3b m /z C 3 H 6 3 S 2 2- CH 3 m /z 142 α- m /z 11 m /z 81 α c m /z 21 C 6 H 1 3 S + K + C 6 H 1 3 S 3c m /z 183 m /z 156 α- m /z 154 m /z 144 α- CCH m /z 89 van den Velde - GC-MS CYP3A m /z 89 3d m /z Qin % 91. 7% EESI-MS PCA

4 515 1 a 5 32 46 N H MW73 74 74 1 5 b 81 H3C 11 S S MW156 142 157 H 157 3 1 5 c 4 5 6 7 8 9 1 H3C S 89 46 MW162 144 H 169 156 183 21 1 5 8 1 12 14 16 18 2 d 47 89 47 H3C H MW88 89 6 8 1 12 14 16 18

4 a N H MW b 81 H3C 11 S S MW H c H3C S MW H d H3C H MW EESI-LTQ MS a m /z 74 b m /z 157 c m /z 21 d m /z 89 Fig. 3 MS / MS spectrum and the proposed structure of different peak from the data of patients and normal subjects exhaled gassamples a MS /MS spectrum and the proposed structure of m /z 74 b MS /MS spectrum and the proposed structure of m /z 157 c MS /MS spectrum and the proposed structure of m /z 21 d MS /MS spectrum and the proposed structure of m /z CA 17 PCA Matlab ~ ~ 225 PCA 4 13 ~ ~ ~ ~ ~ 2 PCA CA

5 Euclidean distance Fig. 4 data Clusber analysis CA results of patients and normal subjects exhaled gas samples obtained from MS 4 EESI-MS PCA CA References 1 Probert S J Ahmed I Khalid T Johnsn E Smith S Ratcliffe N. Gastrointestin Liver Dis Michael M Cullinane C Hatzimihalis A ' Kane C Milner A Booth R Schlicht S Clarke S J Francis P. Cancer Chemother. Pharmacol Schubert R Schwoebel H Mau-Moeller A Behrens M Fuchs P Sklorz M Schubert J K Bruhn S Miekisch W. Metabolomics Li M Ding J H Gu H W Zhang Y Pan S S Xu N Chen H W Li H M. Scientific Reports HU Bin YUE Hao HUANG Ke-Ke JIANG Cui-Cui LIU Shu-Ying FEI Qiang CHEN Huan-Wen. Chem. J. Chinese Universities Law W S Wang R Hu B Berchtold C Meier L Chen H W Zenobi R. Anal. Chem Chen H W Wortmann A Zhang W H Zenobi R. Angew. Chem. Int. Ed Ding J H Yang S P Liang D P Chen H W Wu Z Z Zhang L L Ren Y L. Analyst Wu Z C Chingin K Chen H W Zhu L Jia B Zenobi R. Anal. Bioanal. Chem ZHU Zhi-Qiang YAN Jian-Ping WANG Yu CHEN Shun-Zong CHEN Huan-Wen. Chinese J. Anal. Chem Khalid T Y Costello B D L Ewen R White P Stevens S Gordon F Collins P McCune A Shenoy A Shetty S Ratcliffe N M Probert C S. Metabolomics Alkhouri N Cikach F Eng K Moses J Patel N Yan C Hanouneh I Grove D Lopez Rocio Dweik R. Eur. J. Gastroent. Hepat van den Velde S Nevens F Van hee P van Steenberghe D Quirynen M. J. Chromatogr. B tsuka M Mine T huchi K hmori S. J. Biochem V lkel W Wolf N Derelanko M Dekant W. Toxicol. Sci

6 Qin T Liu H Song Q Song G Wang H Z Pan Y Y Xiong F X Gu K S Sun G P Chen Z D. Cancer Epidemiology Biomar. Prev Chen H W Liang H Z Ding J H Lai J H Huan Y F Qiao X L. J. Agric. Food Chem Direct Analysis of Exhaled Breath of Chronic Hepatitis B Patients by Extractive Electrospray Ionization Mass Spectrometry WANG Hai-Dong 1 LU Jiao 2 LI Peng-Hui 1 ZHU Lan-Lan 2 ZHANG Wei 2 WU Xiao-Ping * 2 ZENG Qian 1 DING Jian-Hua 1 1 Jiangxi Key Labor Atory for Mass Spectrometry and Instrumentation East China Institute of Technology Nanchang Jianxi 3313 China 2 The First Affiliated Hospital of NanChang University Nanchang Jianxi China Abstract The exhaled breath samples of patients with chronic hepatitis B 41 cases and healthy volunteers 34 cases were detected by extractive electrospray ionization mass spectrometry EESI-MS. After the process of MS data using principal component analysis PCA methods the patients and normal subjects were distinguished effectively and the PCA results were also validated for cluster analysis CA. The results are helpful to the analysis of progression of chronic hepatitis B and may provide bases for the development of a simple rapid and noninvasive chnical diagnosis method for chronic hepatitis B. Keywords Chronic hepatitis B Exhaled breath Extractive electrospray ionization mass spectrometry Principal component analysis Cluster analysis This work was supported by the National Natural Science Foundation of China Nos Received 27 ctober 214 accepted 18 January 215 櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫櫫 478 SmartFlow - Thermo Scientific TM Dionex TM Chromeleon TM eworkflow Cobra Smart Link Chromeleon Thermo Scientific TM Vanquish TM Charger Vanquish UHPLC VanquishCharger 9 2 / 2 Vanquish 1 mm 6 mm LightPipe 1 2Hz 3D 4 1 nm 8 nm

* CUSUM EWMA PCA TS79 A DOI /j. issn X Incipient Fault Detection in Papermaking Wa

* CUSUM EWMA PCA TS79 A DOI /j. issn X Incipient Fault Detection in Papermaking Wa 2 *. 20037 2. 50640 CUSUM EWMA PCA TS79 A DOI 0. 980 /j. issn. 0254-508X. 207. 08. 004 Incipient Fault Detection in Papermaking Wastewater Treatment Processes WANG Ling-song MA Pu-fan YE Feng-ying XIONG