Pergamon PII:

Computers &em. Engng Vol. 22. Suppl.. pp. S1035-S1038, 1998 Q 1998 Elsevier Science Ltd. All rights reserved Printed in Great Britain 0098-1354/98 $19.00 + 0.00 SOO98-1354(98)00208-7

Industrial application of data reconciliation

J. Plkido and L.V. Loureiro
Department of Chemical Engineering, University of Sb Paula, Brazil E-mail: plac@lscp.pqi.ep.usp.br ABSTRACT The main purpose of this work is the study of the application of data reconciliation to measurements obtained from various units of an ammonia Brazilian plant (FAFENZBA). The whole process includes 55 steady state mass balance equations, 51 measured and 25 unmeasured variables. We developed a data reconciliation program using FORTRAN77, where restrictions are linearized so as to use matrix projection method (Crowe et al., 1983), on an iterative approach. Gross errors are identified and eliminated with the aid of an adaptation of the MIMT (Measurement Iterative Modified Method) algorithm. In this paper we simulate the predicted variance reduction for the measured variables and the estimated standard deviation for the unmeasured ones, and study the placement of new instruments in order to improve the estimation accuracy. 0 1998 Elsevier Science Ltd. All rights reserved. Keywords: data reconciliation, gross error, mass balance, steam reforming. g; = VBk Yk & z&a; =-Yk+(x, &)-B&] (4) (5) (6) and g; = z; -f . The solution to

INTRODUCTION The quality of a measurement data set can be improved since there are some degree of redundancy between the measured variables. By using data reconciliation algorithms the existing conflict between the redundant variables are eliminated and restrictions like mass balances are satisfied. In this paper we see some applications of these algorithms in an industrial system. PROBLEM FORMULATION With the assumption that the random errors

H, f Y,TB,vB,TY, where a_, = xk -1

the unmeasured variables is: *

vk -!!k = -(p,k)- w[.f(Ek ,!k)+ k (2%; -Sk)] t7)

are

normally distributed with zero mean, the measurements X+E are defined as z = _ _ The reconciled variables are then given by f = f +a as x The unmeasured variables

where W = Znp %J and Plk is a non-singular matrix [ obtained by permutation of the rows of P, which is partitioned in Pk = [Plk PZk 1 . The projection matrix

vector is defined

Then the vector of non linear f(x, x) = _O is linearized about

mass balance restrictions xk and v, to obtain:

is given by YkT= -P2,~,,- i~] (Crowe et al., 1983). [ The matrix projection method seems to be less restrictive than that of Knepper and Got-man (1980). Here the rank of Y TB must be equal to (m-n,); however, in Knepper and Gorman s method the rank of matrix B must be m. So it s not possible to use this method to many of the presently studied cases without some modification in the original system. GROSS ERRORS DETECTION IN NON LINEAR CONSTRAINED DATA Methods for the linear case are well known in the literature. In the present linearized case, Jacobians are variable-dependent and care must be taken when using these methods. However, they can still give good approximations and so they will be applied to the present simulations. If the balance matrix Y TB is assumed approximately constant in the range between the real and predicted values, the following covariance matrices can be derived (Crowe et al. (1983), Knepper and Gorman (1980) and Placid0 (1995)): cov{Y rc} = E{Y rB&rY} cov{g}=+-&-d }=VB Yzf- Y BV=Q (9) =H (8)

~t(~-~,)+~~(~-~,)+fGt Yk)=Q

(1) at xk and yk ,

where B, and Pk are matrices of first derivative of f with respect to x and v evaluated

respectively. To make the problem of data reconciliation and estimation of v uncoupled, one define Y,, as a matrix whose columns expand the null space of P, , i.e., P, Y, =O (Crowe et al., 1983). problem can be defined as: (2) (3)

Thus the data reconciliation &a_) = MinaV a= L? subject to:

$&z) v- (i-d

Y~[~~(~-~~)+f(~,.~,)]=e

where V is the measurement

errors covariance matrix.

SOLUTION The Crowe s iterative approach as described in Pai and Fisher (1988) was used. The solution $,x; of the ( 1 linear reconciliation problem as defined by equations (2) and (3) can be directly obtained as:

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European Symposium on Computer Aided Process Engineering-8

co {i-&}=E{(j-&-&V-Q

(10)

co {~-~}=(P,)-lwB(y-Q)B (11) .w~[(P,)-~]r

where matrices are evaluated at the optimum point. The subscripts k were omitted for the sake of simplicity. From these matrices various gross error detection methods can be derived. The MIMT algorithm (Serth and Heenam, 1986), which is based on the measurement test (Mah and Tamhane, 1982), is used in this paper. Here the maximum power test (MP) (Tamhane, 1982) gives the same results since a diagonal matrix V is used. The objective function F(a) can be further tested against a chi-square distribution with m-n, degrees of freedom (Crowe et al., 1983). Thus, after data reconciliation, if a gross error is detected in a variable then it is removed from the measured and placed in the unmeasured data set. Hence a new reconciliation is started and the whole process is repeated until no more gross error can be detected. CASE STUDY: STEAM REFORMING UNIT This process is discussed by Placido (1995), with the inclusion of the energy balance resulting in 106 equations and 145 variables. The process diagram is shown in figure 1. The molar fraction analysis are all performed in dry basis, and the flow rate units are kmolih. Streams components are shown in Tables 1 and 2. For the sake of clarity only part of the streams is shown (in Table 2 all the 11 extents of reaction were omitted). The following independent reactions take place in the units: - hydrodessulfurizer (HDS): reverse shift with formation of small quantities of CO and Hz0 (r4 reverse); - primary reformer (PR):
C2H, + H2 cJ

can be compared with the original standard deviation of 2.5%. The last column in Table 1 is equal to lOO[l-(Vi,Qii)lVii] =lOO(QiJVJ, the predicted percentage variance reduction. For example, a reduction of 99% on the variance of the molar fraction of CH4 on the stream 1, the first variable, can be expected. The non-redundant variables, steam to reformers and quench flow rate (streams 5, 6 and ll), had no error reduction as expected Table 1. Percentage variance reduction (PVR). itream Molar fraction i too& PVR

2CH4 3CH4 Co + 3H2

(rl) (r2) +

C3H8 cH4 CO

+ +

2H2 H20

u w

(t-3) H2 (r4) -I - secondary reformer (SR): reforming (r3) and shift (r4) plus hydrogen combustion; - high (low) temperature shift reactors HTS and LTS and guard-vessel (GV): shift reaction (r4). + H20 w CO2 At the guard-vessel output the gas stream is directly cooled by injection of liquid water (quench). It is worth to mention that the air composition is considered as precisely known. SIMULATION RESULTS

1 CH4 0.86962 0.20 99.3 1 C2H6 0.09973 1.75 50.8 1 C3H8 0.00579 1.77 50.0 co2 1 0.01313 1.53 62.3 1 N2 0.01172 2.26 18.1 2 CH4 0.82736 0.22 99.2 2 C2H6 0.09486 1.75 50.9 C3H8 2 0.0055 1 1.77 50.0 co 2 0.00339 2.44 4.9 2 co2 0.00910 2.04 33.1 H2 2 1.95 39.4 0.03592 2 N2 0.0237 1 1.35 70.7 CH4 3 0.00540 2.50 0.006 3 H2 0.63 93.6 0.75148 N2 3 0.24012 1.98 37.6 Ar 3 0.00300 2.50 0.031 4 CH4 0.09740 2.41 7.1 4 co 1.99 36.5 0.10130 4 co2 0.10486 1.54 62.0 H2 4 0.28 98.7 0.68952 4 N2 0.00688 1.45 66.5 8 CH4 0.00195 1.26 74.7 co 8 0.12965 1.50 64.2 8 co2 0.07895 1.99 36.8 H2 8 0.56395 0.31 98.4 N2 8 0.22268 0.82 89.2 8 . _ . A.! .. ............................_.0:!?0283 . . .0:!.?.._..!.9:.~. dry basis flow rate 1262.81 2 1.58 60.2 3 total flow rate 66.06 1.85 45.4 5 total flow rate 4418.52 2.50 0.0 total flow rate 6 474.25 2.50 0.0 7 total flow rate 1752.78 1.67 55.6 Gross error detection Random data sets were generated and a +lO% gross error was introduced in the HDS output flow rate, stream number 2. The results are shown in figure 2 where X,, is the base case, a constant value. The values generated (X,,,) with and without gross error, and the respective reconciled values (X,) are presented. The program correctly identified the introduced gross error in 18 out of 30 data sets, but we can consider 23 of them (83%) as good results since the deviations from the base case were less then 5%, or 20. This performance can be improved introducing new instruments on the system. For example, if the natural gas flow rate were measured and the simulation repeated, all the reconciled values would deviate less then 5% from the base case.

Variance reduction To illustrate the method it is assumed in the simulations a constant measurement standard deviation equal to 2.5% of the f values shown in Table 1. To estimate the variance reduction the program was started with the previously reconciled data set g shown in Table 1. In this table the estimated standard deviations, obtained from Eq. 10, are shown as a percentage of the reconciled value 4. Since there were no adjustments, these values

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l- Natumlnas

s1037

HDS Qteam

Hydrodemu&rlz6rouputmokffbwmte

[HI

-!
0

X(merJ

-ho-. d-

X@m)sanDl#erm X(mc) Hl/thu ermr

--e--X(gen)v.4lhemx ~X(mc)vlatlem

Figure 1. Process diagram of FAFEN s steam reforming unit. (*) = streams with molar fraction measurements.

Figure 2. Introduction of a +lO% gross error in the molar flow rate of the hydrodessulfurizer output stream.

Placement of new instruments

Kretsovalis and Mah (1987) show how to predict the covariance matrices for the linear case when an instrument is removed or added to the original system. In the present non linear case a new instrument (or analysis) are introduced and the matrices are then calculated directly. Table 2 shows the reduction on the standard deviation for the unmeasured variables as a result of the new instruments introduced. The estimated 1 standard deviations are shown as a percentage of the v values for the base case. A good criterion for the placement of the new measurement is the reduction on the trace of the covariance matrices (Kretsovalis and Mah, 1987), as shown on the last row of Table 2. Among the simulations with two new measurements placement, the best is case c (water content and total flow rate at GV output are measured) with 5 1.97% trace reduction. Since a dry basis flow cannot be directly measured, the water and dry basis flow rates are calculated from the water content and total flow rate. It can be observed on Table 2 that, when a new water measurement is added, almost all of the others unmeasured water flow rates have standard deviation decreases of the order of 40%. Case d shows how these quantities add up when four new measurements are considered.
Comments on the accuracy of the estimations. Degenerated gross errors elimination.

For example, in one of our simulations, after three sequential deletions, the following partial set of variables had been removed by the gross errors detection algorithm (units in molar fractions):
StreiUll

Variables removed

12 CH4

1 C3Hs

8 CH4

The initial value of &. with no deletion, 36.6 kmoyh, decreased to 34.3 kmovh after the first two deletions, and to 29.85 after the last one, a slight decreasing. The standard deviation of & (13.2 kmollh) remained constant. However, when one additional variable were removed, CO* on stream 4, the value of tr2 decreased to 3.56 kmol/h and the standard deviation increased slightly to 14.5 kmol/h. In spite of this, the changes in values and standard deviations of the remaining variables and extents of reaction were minima. This is a degenerated gross errors elimination leading to unacceptable results. The value of the percentage standard deviation of & increased from 44% to 407%, respectively before and after the last deletion. In this case, the percentage standard deviation seems to be a better indicative of the problem since the real value of & , an unmeasured variable, are not known a priori. So this information should be considered in order to avoid such gross errors degenerated elimination. CONCLUSIONS We have illustrated for this particular process how important is the knowledge of the estimation accuracy in on the process order to Plan improvements instrumentation and to avoid serious mistakes while using reconciled data sets, mainly those from which gross errors were removed and unmeasured variables were estimated. The gross error detection algorithm proved to be very effective for the case of a single variable deletion, when there is sufficient redundancy.

It is important to verify the accuracy of the estimations in order to avoid the use of poor quality data points as if they were good ones. For example, the extent of shift reaction in the secondary reformer krz has a 35% standard deviation (13.68 kmol/h), a very poor one. We could not improve this value which is probably related to the structure of the matrices used. On the other hand, care must be taken when multiple variables are removed in order to eliminate gross errors.

S1038

European Symposium on Computer Aided Process Engineering-8 Table 2. Reduction on the standard deviation estimated for the unmeasured variables, as a result of the introduction of new instruments on the process. Percentage of decrease in o Casea Caseb Casec Cased 15.96 0.72 4.24 0.69 0.50 13.53 0.37 15.57 0.90 15.76 1.02 15.79 1.05 15.79 12.44 15.33 0.57 4.07 1.14 43.70 lg.29 41.37 15.17 41.80 15.36 41.81 15.38 41.57 15.39 50.50 16.87 0.7 1 4.43 0.71 42.17 14.50 43.03 16.77 44.26 16.97 44.42 17.01 44.17 17.00 51.97 26.42 1.05 6.66 1.05 53.41 22.48 54.80 26.30 56.45 26.68 56.53 26.68 56.16 26.68 65.07

Stream 1 2 2 4 4 4 8 8 9 9 10 10 12 12

Description total flow rate argon Hz0 argon Hz0 dry basis flow rate Hz0 dry basis flow rate
H2O

Units kmol/h fraction

kmOl/h

4 1201 l._57E-04 4.29 455E-05 3097 4352 3856 6274 3215 6915 3100 7031 3361 7070

1000/p 1.61 3.00 2.87 3.08 3.66 1.71 2.94 1.59 3.58 1.59 3.72 1.59 3.45 1.59

fraction
!UllOl/h

kmohh kmolih kmol/h

killOl/h

dry basis flow rate kmol/h H2O kmol/h dry basis flow rate kmol/h
H20 kIIlOl/h

dry basis flow rate kmol/h

% reduction on rr( cov(i -x) + cov(a - g)} :

Case a: natural gas total flow rate is measured; case b: water content and total flow rate at primary reformer output are measured; case c: water content and total flow rate at guard-vessel output are measured; case d: water content and total flow rate at I-ITS and GV outputs are measured. [New measured variables are in bold letters].

Further, we would like to point out that the application of our reconciliation and gross errors detection program to the ammonia plant led us to find out an unsuspected chemical reaction in the hydrodessulfurizer (shift reverse), otherwise difficult to realise because of the problem dimension.

cr2

Extent of shift reaction in secondary reformer.

ACKNOWLEDGEMENTS The authors thank to FAFEN/BA for the permission to publish the process data, and to CNPq for a MSc grant. NOTATION vector [n x 11;

a Bk
E f ii
m nP
k !!k

Adjustments

Measured variables Jacobian [m x n];

ek Original constraints residuals vector ;

Measurement random errors vector [n x 11; Non linear mass balance equations [m x 11;

Hk Residuals covariance matrix [(m-n,, )x (m-n,, )];

Lagrange multiphers vector [n x 11; Number of restrictions (balance equations); Total number of unmeasured variables; Unmeasured Unmeasured variables Jacobian [m x np 1; variables vector [n,, x 11;

V FF z f Y 0

Measurement errors covariance matrix [n x n]; Real values vector [n x 11; Measurement variables vector [n x 11; Reconciled variables vector [n x 13; Projection matrix [m x (m- np )]; Standard deviation [kmovh];

REFERENCES Crowe, C.M. et al., 1983. Reconciliation of process flow rates by matrix projection. Part I: linear case. AIChE Journal, 29 (6), 881-88. Iordache, C. et al., 1985. Performance studies of the measurement test for detection of gross errors in process data. AIChE Journal, 31(7), 1187-201. Knepper, J.C. and Gorman, J.W., 1980. Statistical analysis of constrained data sets. AIChE Journal, 26 (2), 260-64. Kretsovalis, A. and Mah, R.S.H., 1987. Effect of redundancy on estimation accuracy in process data reconciliation. Chemical Engineering Science, 42 (9), 2115-21. Mah, R.S.H. and Tamhane, A.C., 1982. Detection of gross errors in process data. AIChE Journal, 28 (5), 828-30. Pai, C.C.D. and Fisher, G.D., 1988. Application of Broyden s method to reconciliation of nonlinearly constrained data. AIChE Journal, 34 (5), 873-76. Placido, J., 1995. MSc. Thesis. Desenvolvimento e aplica@io industrial da tecnica de reconcilia$b de dados. Escola Polit&nica, Universidade de Sao Paulo, SBo Paulo, 244~. Serth, R. W. and Heenan, W. A., 1986. Gross error detection and data reconciliation in steam-metering systems. AIChE Journal, 32 (5), 733-42. Tamhane, A.C., 1982. A note on the use of residuals for detecting an outher in linear regression. Biome&a, 69 (2), 488-89.