Measures for Determining the Similarity of Chemical Fingerprint and a Method of Evaluating the Measures

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1 , ACTA CHIMICA SINICA Vol 60, 00 No 11, Ξ Ξ ( 31007), 6 Measures for Determining the Similarity of Chemical Fingerprint and a Method of Evaluating the Measures CHENG, YiYu Ξ CHEN, MinJun WU, YongJiang ( Institute of Pharmaceutical Engineering, College of Materials Science & Chemical Engineering, Zhejiang University, Hangzhou 31007) Abstract For determining similarity of chemical fingerprint, similarity measures were presented A method including three indexes ( i e elasticity of peak number, homostasis of proportion among peaks and homostasis of peak area) was proposed to evaluate the performance of the measures on different aspects According to the three proposed indexes, six different measures were evaluated with chemical fingerprints simulated by computer The results indicated that cosine of the angle is much suitable for assessing the fluctuation of proportion between the peaks The matching degree of peaks is very sensitive in detecting the variation of number of small peaks The Euclidean distance has preferable integral measurement capability The actual chemical fingerprints of Shenmai injection were used to check the correctness of the above conclusion from simulation experiments, and the results showed it accords with reality It could be concluded that the proposed method could be used for selecting the measures for determining the similarity of chemical fingerprint Keywords chemical fingerprint, similarity measure of chemical fingerprint, quality control of Traditional Chinese Medicine [1, ] [ ] [3 ] Ξ edu cn Received May 1, 00 ; revised July 4, 00 ; accepted August 17, 00 (No G ) (No 001BA701A01)

2 018 Vol 60, 00 1, ;, ; N N x 1, x, (elasticity of peak number) X s = [ x s1, x s ] ( homostasis of proportion among peaks) X t = [ x t1, x t ] 1 (homostasis of peak area) X s X t Figure 1 Representation of a fingerprint with two peaks using a vector of two dimension 1 1 X s X t ( X s, X t ) ( ) ; S ( X s, X t ) = e - ( X s, X t ) /( X s, 0) (1) 0 ( X s, X t ) X s X t ( X s, 0) X s 0

3 No Minkowsky ( = 3) [4 ] ( X s, X t ) S ( X s, X t ) = x si x ti x si x ti () N X s X t N E S ( X s, X t ) = ( x si - gx s ) ( x ti - gx t ) ( x si - gx s ) ( x si - gx t ) (3) gx s gx t X s X t, X = [ x 1, x,, x N ] N [ x 1, x,, x N ] N, P N P = N y si - y ti (5) 1 3 P S H = f (P S) (6), f ( ) (3) H = 1, E = (S/ S) / (N/ N) (4) S N, S, N (4) E ; () x i i, N [ x 1, x, x 3 ] ;;Y = X N x i (1),, (3) i =1 ;H = 0

4 00 Vol 60, 00 ;, (6) P 1 6, ; ( ) > N A i h ( t) = exp - ( t - t i ) (7) N, t i i, A i i N 8, t i (,,, 8), 4, 6, 8, 10, 1, 14, 16, A i (,,, 8) 1, 1, 3, 5, 10, 0, 30, > > > > > ; 30, 0 (7) ; Minkowsky 1 Table 1 The evaluation results of different similarity measures Minkowsky

5 No , 3 3 Figure The chemical fingerprints of Shenmai injection obtained from three batches 3 a Abnormal product ; b,c normal product, 3 Table The similarity of chemical fingerprints of Shenmai injection obtained from three batches Bull 000, 45 (6), 578 (in Chinese) (,,,,, 000, (6), 578 ), 3 Minkowsky 6 ;, References 1 Xu, S ; Zhang, QH ; Wu, WZ; Li, W Chin Sci Devon, R ; Karlis, M Org Geochem 1999, 30, , 95 3 Berente, B ; Garcya, D C J Chromatogr, A 000, 4 Shen, Q ; Tang, L Introduction to Pattern Recognition, Science and Technology of National Defense University Press, Changsha, 1991, p 9 (in Chinese), 11000, (,,,,, 1991, p 9 ) (A00518 SHEN, H ; DONG, H Z )

6 November 00 Graphical Abstract Isopiestic Studies of Synthetic Salt Lake Brine System LiNaKMgClSO 4 H O at 5 and Applications of IonInteraction Model YAO, Yan ; SONG, PengSheng ; WANG, Rui Ling ; LONG, GuangMing Acta Chimica Sinica 00, 60 (11), 004 The water activities and osmotic coefficients were determined for the synthetic interstitial brine systems of Yi LiPing and Dong Tai salt lakes from diluted to saturated concentrations at 5 The thermodynamic properties were compared between the two brines, a cause of formation of the differences in concentrations was indicated The calculated osmotic coefficients and the saturation indices [ ln ( k / k) ] using the extended ioninteraction model agree with the experimental data in this work and with the results from the field observation and the evaporationcrystallization experiment reported Crystal Structures and Spectroscopic and Electrochemical Properties of Schiff Base Cu ( ) Complexes YIN, YeGao ; LI,Dan ; WU, Tao Acta Chimica Sinica 00, 60 (11), 011 Two Schiff base Cu( ) complexes, [ Cu( ) (L1) ]ClO 4 (1), [ Cu( ) (L) (H O) ] (BF 4 ) (), were prepared and their structure were determined by X ray diffraction Measures for Determining the Similarity of Chemical Fingerprint and a Method of Evaluating the Measures CHENG, YiYu ; CHEN, MinJun ; WU, Yong Jiang Acta Chimica Sinica 00, 60 (11), 017 The measures for determining similarity of chemical fingerprint were presented and a method including three indexes was proposed to evaluate their performance From the results of simulation experiment and the investigation of the actual chemical fingerprint, it could be concluded that the proposed method could be used for selecting the similarity measures