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On the estimation of the pseudo-stoichiometric matrix for mass balance modeling of biotechnological processes

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(1)On the estimation of the pseudo-stoichiometric matrix for mass balance modeling of biotechnological processes Olivier Bernard, Georges Bastin. To cite this version: Olivier Bernard, Georges Bastin. On the estimation of the pseudo-stoichiometric matrix for mass balance modeling of biotechnological processes. RR-4977, INRIA. 2003. �inria-00071601�. HAL Id: inria-00071601 https://hal.inria.fr/inria-00071601 Submitted on 23 May 2006. HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers.. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés..

(2) INSTITUT NATIONAL DE RECHERCHE EN INFORMATIQUE ET EN AUTOMATIQUE. On the estimation of the pseudo-stoichiometric matrix for mass balance modeling of biotechnological processes Olivier Bernard — Georges Bastin. N° 4977 October 2003. ISSN 0249-6399. ISRN INRIA/RR--4977--FR+ENG. THÈME 4. apport de recherche.

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(78) cp2qh/jge^Shvqtj l|ž r cp]7^%m"qocelFm?‹d¦ !.    0    I /.     . + . I   . <    .  . .  . .  .   r. . r. T. 1. r. -. r.  . .   #$ . r. ^jf"qu%lvm"qoc r ^%y„joY"^5^w\hv]Hn"ge^5l|ž&jkY\^7ulv]7nL^jkc£jkcp«v^Fyol/›ZjkY?lvm¤j­›(lqof\Š"qtjoy.h/jk^q &› Y\ciukY<u%lvf\g r yk^%n\yk^qo^%mIjjoY"^Zn"yol r f"ujocplFm5l|žLgpcpn"hvqo^œžCyklv] lvgpce«v^ZlvcpgdŠ s¤½z¹|±L¾/·A¾F¹5´µv¿I²W¶%¹/¦^%yk^(joY"^Z]7ciuykl lvykFh|m\cpqo] ciqHqtf\n\nLlIqt^ r jol<vyklW› lvm j}›œl qtf"Š"q}jkykh|jo^Sq`jkY"h/j7hvyo^6n\ykl r f"u%^ r ŠIs jkY\^YIs r yklvgpsdqocpq0lvž„h¤n\ykcp]7hvyos u%lv]7n\gp^w6lFyoIh|m\ciu©qof\Š"qtjoy.h/jk^v¦ ^`hFqoqof\]7^joY\^,žClvgpgplW› cpm\¥/Ÿ­q}jk^%nyk^hFujkcelFmm\^j}›œlvykª „s r yolFgesdqocpq k S + E −→ S + k S + E  yklW›ZjkYlvm S k S + k O −→ X + k P  yklW›ZjkYlvm S k S + k O −→ X + k E + k P › Y\^yo^ S ciq6joY\^<n"yocp]¥h|yks:qof\Š"qtjoy.h/jk^ Alvgpce«v^<lvcpg » S Avgpsdu^%yklvg hvm r S CžAh/jtj}s hvuc r h|yk^?jkY\^ qo^ulFm r hvyos qof\Š"qtjoy.h/jk^q» E cpq5jkY\^^%m %s ]7^ Agecpn"hvqo^ » X jkY\^Š\cplv]¥hvqkq ½z¹/±T¾/·A¾v¹ ´µv¿F²/¶%¹ » O jkY\^ r ciqkqtlFge«v^ r lSwds v^mh|m r jkY\^ r ciqoqolvgp«v^ r ~  ¦ ^0hvqkqtf\]7^joYšh/j„h|gpgTjkY\^`Š\cpldukY"^%]7cpuh|g™qonL^ucp^qh|yk^ ]7^hFqtf\yk^ r »"^w\u%^%ndj S › PY\lIqt^0]7^hFqtf\yk^%]7^mFj„ciqgp^qkq„qtjoy.h|cpvYIjtžClFyo›(h|y r qtcpm"u%^0cej©ciq]¥h r ^0l|žz«/h|ykcplvf"q u%lv]7nLlvf\m r q%¦ XZY\^`hFqoqolducih/jk^ r n"qt^f r l|Ÿ­qtjolvciu.Y\celF]7^joykciu„]¥h/jkyocew κ h|m r jkY\^0q}j.h/jk^,«v^ujolvy ζ h|yk^©jkY\^%yk^žClFyo^ G)(5<J. E. *. *. 1 1. 2. 2 3. *. 2. 3 2. 4. 5. *. 3. 6 3. 8. 7. 8. 6. 1. +-. 6. 8. 6. 9. 8. 2. 6. 76. 3. +8. 8. E. 2. 1. *. . κ.     =    . −k1 1 k2 0 0 0 0. 0 −k3 0 0 1 −k4 k5. 0 0 −k6 k7 1 −k8 k9. . .         , ζ =         . S1 S2 S3 E X O P.          . b cpm"u^ S ciqZm\lvj ]7^Shvqof\yo^ r »d›œ^,› cpgeg

(79) žCl\uf"qZlFmjoY\^0qtjkh|jo^ ξ hvqkqtl\ucph|jo^ r › cejoYjoY\^0qof\Š\]¥h/jkykc£w 1. Ì#Ì ã \úÖ L. MM. K. *.

(80) W‹. ´±T¹/´o¾©¹W¶ §·¸±. (. .    K=   . 1 k2 0 0 0 0. −k3 0 0 1 −k4 k5. 0 −k6 k7 1 −k8 k9. . .       , ξ =       . S2 S3 E X O P. .     , ξ¯ =   . Çl/› jkY\^,žClvgpgplW› cpm\7«v^ujklvy ŠL^%gplvm\Iqœjol7joY\^`ªv^yom"^%g

(81) l|ž]¥h|joykc£w .   k −k  5 9 k7 λ1 =   −k5   0 1. <^Y"hW«v^ hvm r jklHjoY\^`«v^Sujklvy d(λλ˜ ) = 3 E. 1*. 1. 0 0. . KT. S1. . *.        . ¦ ˜ j©cpq©hvqkqolducih/jo^ r › cejoY?jkY\^y.h|m\ªIŸ}‹Hqof\Š\]¥h/jkyocew. du (λ1 ) = 2  0 0 ˜1 =  0 1 K 0 k5. 5. 1. 7. Çl/› jkY\^`ªv^%ykm\^g

(82) l|ž]¥h/jkyocew. ©ŠI« celFf"qogesF» ›œ^`Y"hS«F^. u7 (t) = k5 u5 (t) + KT .    λ2 =    . ». k9 − k 5 u4 (t) k7. 6. k8 −k4 k7. k4 1 0. . . −k2 1.      3  k3 k2 +k6 k7 , λ =   −k3 k2      0 0. ». ». .       . ». i. i1. ik. 8. . d(λ2 ) = 3 du (λ2 ) = 2 d(λ3 ) = 4 du (λ3 ) = 3.  4!. ˆ. *.   )34     *()$2 - )    (  u ” Å ; Á ”W“  < .° ²|´ ¹/¶k¶%²°%·A¹ k¾

(83) &· ;¹H¶  ·i¶©¶%²/µd±T¾7· `¹|±L¾¢²|± ⯥·  ±T²œ´ e¹ .¾º¯6¹/±š¯6² %λ´ £ ·i± k¹|´0´ e¹ó·A²|± {u . . . u }.  . *. cpqqtnšh|m\m\^ r ŠIs¢joY"^‹5l|joY"^%yqolvf\m r «v^SujolFykq 0 0. hvm r.  k5 −k9   k7 k7 ˜ 1 =  −k5  1 , λ k9 1. › Y\ciu.Yciq qolvf\m r tq cpm"u^,joY\^0HnLlFqkqoceŠ\gp^ 2 × 3 qof\Š\]¥h/jkyociu^SqZhvyo^,l|ž#žCf\gpg™y.h|m"ªL¦ XZYIf"q u , u |h m r u hvyo^`hvqkqtl\ucih/jo^ r › cejoY λ »\hvm r yk^%gih/jk^ r Š s¢joY\^,žClFgegpl/› cem\7yo^gph|jocplvm 4. ˜1 K.  . ui. ¹/´. ʸË̙ʸÍ.

(84) œ¶ §· 7¹ ó·A²|± ² ³š¶ %µ"¾v² ¶ ²/·A° F·ó² 󴝷A° ¥¹ §´·   . 

(85) . .  . .  . . .  . (. ” řŠ—œ˜ m r ^^ r »dc£j cpqZugp^hvyPjkY"h/jZcejZcpq(m\lvj(nLlIqoqoceŠ"ge^„jolHY"hW«v^h|m\lvjoY\^yœyk^%gih/jkcelFm¢ŠL^j}›œ^%^m r c T^%yk^%mFj u » lvjoY\^yo› ciqo^;joY\ciq6yo^gph|jocplvm¼›œlFf\g r ŠL^<hvqkqtl\ucih/jo^ r › c£jkY h qo^u%lvm r ªv^%ykm\^%g„«v^ujonlFy +λ1» ]7^hvm\cpm\;joY"^%m jkY"h/jjoY\^6ªv^%ykm\^%gPl|ž K˜ ciqh/jgp^hvqtj0lvž r ce]7^%mšqtcplvm‹d»h|m r jkYIf"q λ ›œlvf\g r m\l|jŠL^ qolvf\m r ¦ ” Å Á ”W“   ©µ ¶¢°k²|±\¶·A¾ %´¹;¶ {u . . . u } ¹/¶k¶%²°%·A¹ k¾

(86) &· ¹   %´±  .° ­²/´ λ ¹/±T¾ ­² ¹ ¥¹ §´·  P.  ·i¶±T² ,¶%²|µd±L¾ %± ¹|±"¯<¶.µšº ¥¹ §´· ²Fº ¹|·¸± .¾ .´o² K˜ º¯ ´ K˜¥ ² S·¸±I¿ λ ul (t)´o¹

(87) =·p¶?0 ¹/¶k¶%²S°λ·A¹ .¾

(88) &· ¹ ¶µš º.¶ ² {u . . . u , i K˜6= l}  ·.  P  ²/´ l ∈ {i , . . . , i }. λ u (t) = 0 ” řŠ— cež ciqm\lvjHqtlFf\m r »&c£jH]7^h|mšq0joY"h|j ˜ ) > 1 ¦ XZY\^%yk^žClvyk^¥joY\^yo^6^%w ciqtjkq5h/j K P gp^hFq}j‹ r c T^%yk^%mIλj0«v^SujolFykq λ h|m r λ qof"u.Y<jkY"h/j dim(Ker žClFy q ∈ {1, 2} ¦ ˜ ž(joY\^ l λ u (t) = 0 u%lv]7nLlvm\^mFjlvž lFy u%lvmFj.h|cpm"qh %^yolš»šjoY"^%m<›œ^5YšhS«v^joY"^5yk^qof\gej¦„jkY\^%yk› ciqt^F»šžClFy λ λ 6= 0 » ›œ^`Y"hW«v^ λ λ %$. r. 0. i. ;. . T. . . .  .  . k j=1. . k. j=1. j6=l. 0 ij. 4.  .  .  . ik. i1. . ij. ij th. .  . . I   .  .  . .  . %.  . %. . 1. . 0. . i1. ij. < . ik. j. k. %$. T. 1. 1. k j=1. 2. -. 2. k X. q ij. th. ij. 1 2 l l. k λil X 2 λ ui (t) = 0 λi2 j=1 ij j. λ1ij uij (t) −. qoY\l/› cem\HjoY"h|j joY\^`«v^Sujklvy λ˜ › Y\lFqo^`ulF]HnLlFm\^%mIjkq hvyo^ λ − λ žClFy i ∈ {i , . . . , i i 6= l} cpq hFqoqolducih/jk^ r › cejoYjkY\^`]¥h/joykcew K˜ lvŠdj.h|cpm\^ r žCyklv] K˜ Š s6yo^]7lW« cpm\5joY\^ l ykhW›`¦ ” Å Á ”W“   Pµ ¶`°.²/±"¶.·A¾ ´5¹H¶%²|µd±L¾  ´±  .° ²/´ λ ² K  ¹W¶.¶%²°%·A¹ k¾

(89) &· λ˜ ¹/±T¾ ²¢¹7¶. ²|´ k² %´  `µ ¶¾ ±T² ¤º¯ S ¶ 0² ·¸±L¾/·A° ¶ j ¶.µ"° d¹ λ˜ ·i¶ {u , i ∈ {i ..i W±L²

(90) &±  ± ² }}e²

(91) &·¸± ¿;°k²/¶ Z°%´ · %´·A²/±  j=1. λi l λi 2. 1 ij. 0. 2 ij. j. ;. . 9. . ij. j.

(92) . 1.  d(λ) . 1. k. j. th. 0. . I   . . <   . .  .  . T.   . . .   .  . j. tN X X X ˜ j ui (t) − αj uij (t))2 λ ( J(α) = j. 6, 8. ¹F¾ H· A¶¹¢µd±"·  µ 5·¸±š· 5µ  ²  ´o² W¹âµ  ²Iº ­¹/·¸± k¾ ²/´ α = λ˜  ²/´5¹|±"¯ j ∈/ S . ˜ j ciq ›œlvyojoYm\l|jkcem"HjoY"h|j]Hcpm\cp]7c cem\ J(α) cpq ^w\hvujogps6hHgecpm\^Sh|y yo^vyk^qkqtcpl|mn\yolFŠ\gp^%];¦    #$) -2 )345  /!0#.4 K  ) 5   2 ) #3,"#$ -2  DŽlW› jkY\^H«|h|gpc r h/jocplvm› cpgegzulvmšqtciq}j,cem<«v^yocežCs cem"¢jkY"h/j Aƒ If"Ph|jocplvm uh|mŠL^7u%lvykyo^Sujogps;]Hcpm\ceŸ ]7c %^ r »Tlvy„cpm¤lvjoY\^%y©›œlFy r q»"joY"h|j„joY"^yk^%Fyo^Sqoqtcplvm;ŠL^j}›œJ(α) ^%^m v = λ˜ u h|m r joY"^ u j ∈/ S ciq qoceFm\ce¨šu%hvmFj¦ XZY\cpqh|m"hvgesdqociq ]fšq}jŠL^nL^ytžClFyo]7^ r lvmh|gpgjkY\^HqtlFf\m r ªv^%ykm\^%g#«v^SujolFykq l|ž ¦ ˜ mlvy r ^%yjol ]¥h/wdcp]7c ^0joY\^ If"h|gpc£j}s;l|ž&jkY\^5yk^%Fyo^Sqoqtcplvm™»"joY\^ u hvqkqtldu%cph|jo^ r › cejoY λ j λ∈/ S Kh|m r v qoY\lvf\g r cpm n\y.hvujociu^Hqon"hvm<hqtn"hFu^Hl|ž r ce]7^m"qtcplvm d (λ ) ¦Hb l›œ^HnL^ytžClFyo]*h6n"yocpm"ucpn"hvgu%lv]7nLlvm\^mFj`hvm"h|gpsdqtciq t=t1 j∈S.  . + . 

(93) .  . +. j ∈S /. . . . j. j. I-. T. , 8. 6. )-. 6. I-. u. Ì#Ì ã \úÖ L. MM. i. ij. ij. j ij. j∈S. i. 6. i. 8. T. 8.

(94) _. ´±T¹/´o¾©¹W¶ §·¸±. (. . žClFyZjoY\^`]¥h/jkyocew .     Ui =    . v(t1 ) uj1 (t1 ). ... .... v(tN ) uj1 (tN ). ¦¦.         . › Y\^yo^¢jkY\^cpm r ^w j ulFyoyk^qonLlvm r jol¤jkY\^f\m"ªIm"lW› m ^ge^]7^%mFj.q5l|ž λ˜ ¦ XZY\^^%cpv^mI«/hvgef"^q0lvž U U yk^%n\yk^qo^%mIj0joY\^6jolvjkhvgœ«/h|ykcih|m"u%^ σ hvqkqtldu%cph|jo^ r › c£jkY jkY\^ jth n\ykcpm"ucpn"h|g(h|w ciq¦ <^6joY\^mqolvyoj0jkY\^ qocem"vf\gih|yH«|h|gpf\^q7qol<joY"h|j σ ≥ . . . ≥ σ ≥ σ ¦ ™^%j¥f"q7yo^Su%h|gpg(joY"h|j»œcpm n"yocpm"ucpn\gp^v» hvm r ¦ σ <^H>ulvmš0qtc r ^%yσjkY\^žClvgpgel/› =cem"06uykc£jk^%ykcelFm Ayo^]Hcpm\ciqou%^%mIj„jol¢jkY\^5u%lvm r cejocplvm"cem\6mIf\]ŠL^y › Y\ciukYhFq}Ÿ qo^qkqt^SqœjoY"^`Š"h|gih|m"u%^lvž#joY\^`«|h|ykcphvm"u^,h|gplvm\5jkY\^0h/wdciq ujdu (λi ) (t1 ). .... ujdu (λi ) (tN ). i. i. i. E. T i. ij. 1. i du (λ E ). du (λi ). du (λi )+1. du (λi )+1. 8. 6. *. B(λi ) =. σ1 (λi ) σdu (λi ). c£jkYjoY\ciquykcejo^%ykcplvm™»d›œ^`uh|mm\l/› lFy r ^%y(jkY\^`ªv^%ykm\^%g

(95) «v^SujolFykq hvq(žClvgpgel/›q ^,¨"ykqtjqolvyoj(jkY\^`ªv^%ykm\^%g

(96) «v^Sujklvy.q λ Š sqt^%jkqZlvžulFm"q}j.h|mIj yo^%Fyo^Sqoqocelvm r ce]7^%mšqtcplvm d (λ ) ¦ cejoY\cpm?joY"^qt^%jkql|žzulFm"q}j.h|mIjyk^%vyk^qkqtcplvm r ce]7^%mšqtcplvm »š›œ^qolvyoj joY\^ λ Š scpm"uyk^hFqtcpm\ cpm r ^%wl|žhvqkqolducih/jo^ r «|h|ykcphvm"u^Š"h|gih|m"u%^ B(λ ) ¦ d (λ ) Á  ¸“ Å  5ºo¹/¶·i¶ ¥¹v¾ 0² P´.¶ n − n ·¸±T¾ }³ %±L¾ %± .° ²|´.¶ λ ·i¶,°k¹  .¾ ¶²|µd±L¾  ´± ºo¹/¶.·i¶. E. *. E. i. E.   . . . . .  . .   . i. u. i. !. i. u. . 4

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