??? ??? ?? ?????? ????? ? ???????????

1
??? ??? ?? ?????? ????? ?
??????????? ?? ??????????
????????
2
??????????

1. ????????
2. ????????
3. ??????????????
4. ????????????
5. ?????? ??????????
6. ??????????

3
??????????? ??? ???????????
???????????
??????????? - ??? ??????? ??????????, ???????????
?? ????? ????? ? ??????????, ????????? ???????
???????? ?????????????? ?????? ????????????
?????????? ?????? ???? ???????????
???????????????? ????????
4
??? ?????? ????????????

• ??????????? ????? ???? ? ??????? (?????-??? ?
  ????? ????????), ??????? ??????????? - ???
  ????????? ??????????? (Data mining)
• ??????, ??????? ????????? ??????????? ??
  ??????? ????? ?????????? ?? ?????, ???????
  ??????????? - ??? ????????? ????? (Analytical
  chemistry)
• ??????, ??????? ?????????? ???????????
  ????????????? ?? ?????????? ????????????? (Soft
  modeling)

5
?????? ????- ?

• ??????????? ???????? ?? ?????? ???????
  ????-?????? ????????
• ????????????? ????????? ????? ?????????
  ?????????? ?? ???? ???????? (on-line) ? ??????
  ????????? ??????? ?????? ? ??? ??????? ??
  ???????
• ???? ???????????? ????????????, ? ??
  ???-??????????? ?????????? ??????????? ???????

6
?????? -??????? ?

• ??????????????? ?????? ????? ? ???????????
  ??????????? ? ?????? ???????, ????????, ?
  ???-???????, ????????, ????????, ? ?. ?.
• ??????????? ??????? ????????????? ??????????
  ??????????, ???????? ???????
• It is easier to teach a chemist statistics that
  to teach chemistry to a statistician. (Svante
  Wold)

7
????? ?????????? ? ????? ?????????
???? ????????? ?????? (600 ?????)
8
???????? ?????? ???????????

• ???????? ?????? ?????????, ??????? ????
• ??????????
• ??????
• ?????????
• ?? ????????? ?????????, ???????
• ????????
• ??????
• ??????
• ? ??????????? ?? ?????????? (???????????).

9
??????????? ???????? ??????? ?? ??-???????
10
??? ?????????? ????? ???
L6. Defining Multivariate Calibration Model
Complexity for Model Selection and
Comparison John Kalivas Idaho State University,
Pocatello, USA
11
?????????? ? ?????????????? ??????
??????????????Hard models ??????????Soft models

?????? ??????, ?????, . ?? ??????

??????? yf (x,a)e  yXae

????????? ????? ???. ????? ????????? ????????????

???????? ????????? ?????? ?????????? ??????

?????????? ????????????? ????????????

?????? ???. ???????? ANOVA
12
?????, ????? ? ?????? ??????

• L2. Gray Modelling Approaches to Investigate
  Chemical Processes
• Roma Tauler
• Institute of Chemistry and Environmental
  Research, CSIC, Barcelona, Spain

13
??????????? ????? ????? ??????
?????????????? ???????
??????? ??????????
14
H ???????. ?????? ???????????
L3.The H-principle of Mathematical Modeling Agnar
Höskuldsson IPL, DTU, Kgs Lyngby, Denmark
15
???????????

16
??????????? ?? ?????????? ?? ??????????
L5. Exploration and Classification Applications
from Archaeometry to Spectroscopy Kurt
Varmuza Vienna Technical University, Vienna,
Austria
17
???????? curve resolution
18
???????????

19
??? ????? ???????? ?? ?????????
????????????
?????? ??????? ?????????
20
???????? ??????? ????????? ???????
21
?????? ???????????? ????????
22
???????? ? ???????????

• L1.Principal Component Analysis in Photochemistry
• ???????? ???????
• Institute of Problems of Chemical Physics,
  Chernogolovka, Russia

23
??????????? ? ??????????????
?? ?????????? Nouna Kettaneh-Wold, Sweeden?
Richard Brereton, UK
24
???????????
25
PAT FDA
Process Analytical Technology (PAT) ??????????
(??????) ??????? ?????????
PAT ?????????????? ???????? ????????? (SPS)
??????????? (Chemometrics)
FDA U.S. Department of Health and Human
Services Food and Drug Administration Guidance
for Industry PAT A Framework for Innovative
Pharmaceutical Development, Manufacturing, and
Quality Assurance Pharmaceutical CGMPs, September
2004
26
??????????? ?????????????? ???????? ?????????
(MSPC)
MSPC ??? ?????????????? ?????? ????????
??????-?????? ??????, ??????????????? ???? ??????

• ???? ????????? ? ????? ???? ?????????
  ??????????? ??????? ? ????????? ?????????.
• ???????? ???? ??????? ?????? ????????, ?
  ????? ?????? ??????????? ??????.
• ????????? ???????? ?????? ??? ????????????
  ????????.

MSPC ??? ???? ?? ??????? ??????? ????????? (PAT)
27
????? ? MSPC ????? ????????????

• ??????, ??? ??? ?????? ?????? ? ?????????
  ???????? ? ??????? ???????????, ???????????
  ????????
• ??????????????? (???????????, pH, ????????, ...
  )
• ????????????? (??, ??, ???, ...)
• ????????????? (??, ??, ...)
• ????????? ?????? (??/??, ??/???, ...)
• ????? ?????? ? ???????????? (2D, 3D)

28
???????? ? ??????? SPC
29
???????? ? ??????? MSPC
X3
X1
X2
30
????????????? (batch) ????????

• ????????????? ???????? ??????????? ???
  ????????-???? ????????, ?????????, ???????
  ?????????, ? ?. ?. ??? ???????????????
• ???????? ??????????????????
• ????????? ??????????
• ?????????????, ??? ??????, ??? ? ????? ???????
• ?????? ?????? ???????????? ?????????
• ? ??????????? ????????? ????? ??????
  ??????????-????? ????? ???????????, ????? ??? ?
  ????????????? ????? ????? ??? ?????????? ????????
  ?? ???????. ??????? ????? ???????? ????? ????????
  ? ???????? ???????.

31
????????? ???? ????? ?????????
??????????? ???????
????????????? ???????
32
???????? ? ????????????
??????? ???? ??? T 50??
33
MSPC ? ????????????
??????? ????????
???????
34
????????????? (3-way) ??????
35
?????????
p gtgt n rank (X) lt p
36
?????? ???????? ??????
37
MSPC ???????? ?? ?????? ???? ??
??????? ?????????? ??????? ?????? (???????) 3?
(???????). ??????? ????? ?????? ?????? ? ????
????????.
38
???????? ???????? ? ???????? ???????
?????? ??????? (??????) ??????? ?? ???????
?????????? ?????????? ?? ??1.
??????? ?????????? ? ??????? ??????? ???????
?????????? ? ?????? ??.
Bad batch
Bad variable
39
??????????? ????? ??? ???? ??????????
40
??????????? ?????? ??????????? (MIA)
?? ?????????? Paul Geladi, Sweeden
41
???????????

????????????????????
??. ???? ? ???
42
?????????? ??????????? ?? ???????
43
????????? ???????????
44
?????????? ??? ??? ???????
PCA
X
45
???????????? ????????? ????? (??????)
?? ?? ? ???????????? ??1
???????? ??????????
46
??????????? ? ??????????
?? ?????????? ?????? ??????????, ??????
? Lars P. Houmøller, Denmark
47
???????????

???????????????????
48
????????? ????????
49
?? ??????? ????????
?????? Bomem MB160 ? ????????? 3800 10000 cm-1
(??????? ?? ??????) 1609 ????????. N1 -
???????? ?? ????????????? 10 ???? N1Cut
??????? N1 ??????????? N2 - ????????
?????????????????? 10 ???? N2Cut ???????
N2 ???????????
50
PCA ??????? ???????
51
????????? ??????? ???????
52
?????? ?????????? ??????? ???????
53
SIMCA
?????? ?????? (1609 ?????)
??????? ??????? (130 ?????)
54
???????????? ????????
55
??????????? ? ????????
?? ?????????? Pentti Minkkinen, Finland
56
???????????

57
??????? ?????????? ???? ?? ?????
????????????? ?????? 17 ??????? ???????????? ????
V2O5 ?? ??????? ??????????? ?????? 18
??????? ?????????? 26 ??????????? ???????????
?????? ?????
58
?????? ??
59
PLS-D ?????????????
??????? ???????????? X
??????? ??????????? Y
1 0
1 0
1 0
1 0
1 0
0 1
0 1
0 1
0 1
0 1
x11 x12 x1k
x21 x22 x2k


xi1 xi2 xik
xi1,1 xi1,2 xi1,k



xn1 xn2 xnk
CLASS C
PLS2
CLASS V
60
?????? ?? ? PLS-D
3
??2
C
2
C
C
C
C
C
V
C
1
V
C
V
V
C
V
V
C
0
C
V
V
V
C
C
V
C
V
V
-1
C
V
V
V
V
C
V
C
V
-2
??1
-3
-5
-4
-3
-2
-1
0
1
2
3
4
61
??????????? ? ????????
?? ?????????? David O. Nelson and
Matt Coleman, USA
62
???????????

63
????? ???????? X- omics

• ???????????? ??????
• ???? ???/?????/??????? ?? ???
• ???????????? ????????? ??????

• ????? ????????? ??????
• ??? ???/???/????? ??????????? ??????
• ?????????? ?????? ??????? ??????

64
??? ????? microarray - ????

• ?????? ???????????? ???????? ??? (??? ?????)
  
• ?????? ? ?????? ???????? ?????? ???, ?
  ????????? ??? ???????? ????????
• ?? ???? ??? ????????? ??????????????
  ??????????????? ? ??????????? ??????
• ????????? ????? ??? ?????, ????????? ??
  ????????? ??????? ?????

65
???????????? ? ???
???????????? ??? ????? ???. ??? ??????????????
??????? ??????????? ????????? ???????????? ???
????????????? ????? ??? ??????? - ??????? ?
???????
66
????? ??????????? ??????????
?? Thomas Werner Biomolecular Engineering, 17
87-94 (2001)
67
QSAR ? QSPR
?? ?????????? ???????? ???????????, ??????
68
???????????

69
??? ????? QSAR/QSPR?
QSAR/QSPR Quantitative structure-activity/propert
y relationships ??????????????
??????????????-??????????/???????? ????
???????? ????? ????????? ? ????????? ??????????
70
?????????? ??????? ?? ??? (QSPR)
??????? ???????????? X
??????? ??????? Y
???????????? ???????????? ????????????? ????????????? ?????????????
FM22 ???????? ????????? ????????? ?????????????

Xtraining Xtraining Xtraining
Xtraining Xtraining Xtraining





Xnew Xnew Xnew
Xnew Xnew Xnew
Xnew Xnew Xnew

??????? ??????????????????? ???????????????? ?????????????????

Ytraining Ytraining
Ytraining Ytraining





Ynew Ynew
Ynew Ynew
Ynew Ynew

PLS
71
????? ??????-????????
?????? X ? Y ????????
??????? ??????? ?????????
72
????????? ? QSAR/QSPR
T14. QSAR/QSPR Universal Approach to the
Prediction of Properties of Chemical Compounds
and Materials ???????? ??????? Moscow State
University, Russia
73
??????????? ???? ? ???
?? ?????????? ????? ?????????, ??????
74
???????????

75
????? ???????????? ?????
76
???????? ???
77
?????????? ???????-??????
78
????????? ? ????? ? ????
T5. Comparison of PLS Regression and Artificial
Neural Network for the Processing of the
Electronic Tongue Data from Fermentation Growth
Media Monitoring ????? ????????? Sr. Petersburg
University, Russia
79
??????????
?? ?????????? Pentti Minkkinen, Finland
80
?????? ???????????

• ??????????
• ????????? ????????? ????? ????? ?? ??????? ?????
  ? ?????????? ???? ????? ? ???????

• ?????? ???
• ????????? ??????? ?????? ????, ??? ?????, ??
  ??????? ?? ??????
• ????? ?????? ???? ????????????????

??????, ??????????? ??????????? ? ??????????????
??????? ???? ??????????? Pierre Gy Sampling for
Analytical Purposes, Wiley, 1998 ? ??????
??????????? ? ??????? Kim Esbensen Pentti
Minkkinen
81
???????????? ????? ???????
82
?????????? ????? ???????
83
??????
??????????? ??????? ?????????? ?? ??????, ?????
?????? ????????
84
??????????? Analytica Expo 2005
??????, ??????????? ???????????????, 19 ??????
2005 ?.
APPLICATIONS OF CHEMOMETRICS TO PAT
Richard G. Brereton Centre for Chemometrics
University of BristolUnited Kingdom