University of North Florida
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Stuart Chalk, Ph.D.
Department of Chemistry
University of North Florida
Phone: 1-904-620-1938
Fax: 1-904-620-3535
Email: schalk@unf.edu
Website: @unf

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Chemometrics and Intelligent Laboratory Systems

  • Publisher: Elsevier
  • FAD Code: CILS
  • CODEN: CILSEN
  • ISSN: 0169-7439
  • Abbreviation: Chemom. Intell. Lab. Syst.
  • DOI Prefix: 10.1016/j.chemolab,10.1016/S0169-7439
  • Other Name(s): Laboratory Automation and Information Management
  • Language: English
  • Comments: Fulltext from 1986 V1

Citations 23

"Multi-way Analysis For Investigation Of Industrial Pectin Using An Analytical Liquid Dilution System"
Chemom. Intell. Lab. Syst. 2006 Volume 84, Issue 1-2 Pages 9-20
Christian B. Zachariassen, Jan Larsen, Frans van den Berg, Rasmus Bro, Anna de Juan and Romà Tauler

Abstract: Measurements from an analytical liquid dilution system are used to quantify the intra-molecular distribution of ester groups on the pectin carbohydrate backbone. Thirty-one pectins have been produced from remethylated pectin by enzymatically deesterifying them in steps to give different known ester distributions. The amount of deesterification is measured in each step by titration to provide the reference values. The system works by injecting a solution of pectin into a carrier stream containing a fixed concentration of dye. The dye binds site-specifically to the poly-α-(1 → 4)-d-galacturonic acids constituting the non-esterified parts of the pectin carbohydrate backbone. The carrier stream is led to a Continuously Stirred Tank Reactor (CSTR). The pectin is slowly diluted while UV-VIS spectra are recorded at the reactor outlet providing a landscape of wavelength-by-time for every sample. All pectins are measured this way in triplicate runs.In an article preceding this, the acquired landscapes have been analyzed qualitatively using Multivariate Curve Resolution (MCR) and PARAFAC2, both Alternating Least Squares (ALS) regression algorithms. It is concluded that the landscapes can be described by common spectral profiles for all pectins and individual concentration/time profiles for each sample run.In this article, calibration to the reference values are done by multi-way Partial Least Squares (PLS) regression to correlate the acquired landscapes as independent variables directly to the reference values as dependent variables. Also, calibration is done by unfolding the landscapes for each sample run to a vector and use conventional PLS. The concentration/time profiles previously identified by MCR-ALS or PARAFAC2 are unfolded and used as independent variables in PLS rather than the whole landscape. Finally, the spectral information can be reduced even further by summing up or integrating the mentioned individual concentration profiles to just one number per profile identified by MCR-ALS or PARAFAC2 in the sample run, or using the identified score values for each profile from the PARAFAC2 model as new independent variables.The most successful calibration models based on a calibration set built from one of the triplicates can predict the induced degree of deesterification to an error level of less than 3% in absolute values-corresponding to a 6% relative error to the calibration full range-when tested onto a set consisting of the two remaining sample runs from the full set. The best calibration models are based either on unfolded landscapes or unfolded concentration profiles resolved by MCR-ALS.

"Multivariate Calibration Model From Overlapping Voltammetric Signals Employing Wavelet Neural Networks"
Chemom. Intell. Lab. Syst. 2006 Volume 83, Issue 2 Pages 169-179
A. Gutés, F. Céspedes, R. Cartas, S. Alegret, M. del Valle, J.M. Gutierrez and R. Muñoz

Abstract: This work presents the use of a Wavelet Neural Network (WNN) to build the model for multianalyte quantification in an overlapped-signal voltammetric application. The Wavelet Neural Network is implemented with a feedforward multilayer perceptron architecture, in which the activation function in hidden layer neurons is substituted for the first derivative of a Gaussian function, used as a mother wavelet. The neural network is trained using a backpropagation algorithm, and the connection weights along with the network parameters are adjusted during this process. The principle is applied to the simultaneous quantification of three oxidizable compounds namely ascorbic acid, 4-aminophenol and paracetamol, that present overlapping voltammograms. The theory supporting this tool is presented and the results are compared to the more classical tool that uses the wavelet transform for feature extraction and an artificial neural network for modeling; results are of special interest in the work with voltammetric electronic tongues.

"Fractional Factorial Design And Simplex Algorithm For Optimizing Sequential Injection Analysis (SIA) And Second Order Calibration"
Chemom. Intell. Lab. Syst. 2006 Volume 83, Issue 2 Pages 127-132
Alberto Pasamontes and Pilar Callao

Abstract: In this study, we report a method for finding an analytical sequence that allows to simultaneously determine two analytes with very similar physical and chemical characteristics, such as amoxicillin and clavulanic acid, using sequential injection analysis (SIA) with a diode-array spectrophotometric detector and multivariate curve resolution with alternating least squares (MCR-ALS).This method comprises two stages. In the first stage, a fractional factorial design (26-2) is carried out in order to address the responses, reduce later experimentation and study how the factors, though confounded, interact with each other. In the second stage, optimization is carried out using the simplex algorithm.This method has advantages over response surface modelling, for example, when the number of significant factors is high. If simplex is begun in a suitable zone, the number of experiments may be considerably reduced.

"Time Series: A Complementary Technique To Control Charts For Monitoring Analytical Systems"
Chemom. Intell. Lab. Syst. 2003 Volume 66, Issue 1 Pages 79-87
M. Pilar Callao and A. Rius

Abstract: In this study, the time series method was used as a complement to the most common control charts (X and R charts) to monitor a sequential injection analysis (SIA) system with UV/visible detection for determining sulphates in water.Time series confirm the most important results of control charts and provide better understanding of how the system behaves over time. They provide information about the possible relationship between one datum and the previous data in the series. This opens up more realistic possibilities if an out-of-control point has to be substituted (once what has caused it is known) or if some missing data have to be evaluated. They also provide information for reducing the frequency of the analysis, if this proves necessary, and for avoiding autocorrelation in the data.

"Artificial Neural Networks Applied To Potentiometric Acid-base Flow Injection Titrations"
Chemom. Intell. Lab. Syst. 2002 Volume 62, Issue 1 Pages 17-24
Cleidiane G. Zampronio, Jarbas J. R. Rohwedder and Ronei J. Poppi

Abstract: Artificial neural network (ANN) was applied for data treatment as a multivariate calibration tool in a potentiometric acid-base flow injection titration. A multilayer feed-forward ANN model, with Levenberg-Marquardt weight error correction was used for data modeling. The neural network parameter architecture was optimized to establish a relationship between the titration profile and the acid concentration. Citric and malic acids in synthetic sample mixtures and in orange juices were analyzed and the performance of ANN was compared with that of partial least squares (PLS) regression. (C) 2002 Elsevier Science B.V. All rights reserved.

"The Discrete Wavelet Neural Network And Its Application In Oscillographic Chronopotentiometric Determination"
Chemom. Intell. Lab. Syst. 2001 Volume 59, Issue 1-2 Pages 67-74
Hongbo Zhong, Jun Zhang, Min Gao, Jianbin Zheng, Guanbin Li and Liren Chen

Abstract: The structure and algorithm of the discrete wavelet neural network (DWNN) are described. The network is constructed by the error back propagation neural network using Morlet mother wavelet basic function as node activation function. The effect of wavelet base number, learning rate factor and momentum factor on prediction are discussed. The experimental results of the quantitative computation for the concentration of mono-component and multi-component in oscillographic chronopotentiometric determination (OCPD) show that number of epochs is less than 1000, the recovery is between 94.37% and 104.3%. Compared with standard back propagation neural network, DWNN has higher convergence rate and prediction accuracy. (C) 2001 Elsevier Science B.V. All rights reserved.
Chemometrics Neural network

"Determination Of Chemical Rank Of Two-way Data From Mixtures Using Subspace Comparisons"
Chemom. Intell. Lab. Syst. 2000 Volume 51, Issue 1 Pages 49-59
Hailin Shen, Yizeng Liang, Olav M. Kvalheim and Rolf Manne

Abstract: A novel approach based upon subspace comparison is proposed for the determination of chemical rank of two-way data from mixtures. Pairs of subspaces spanned by Schmidt orthogonalized key variables from different methods are constructed. The chemical rank is determined as the maximum dimension for which the subspaces are in agreement with each other. Applications are made to the standard data sets made available by Windig and to a flow injection analysis data set by Gemperline and Hamilton.

"PH-Gradient Spectrophotometric Data Files From Flow Injection And Continuous Flow Systems For Two- And Three-way Data Analysis"
Chemom. Intell. Lab. Syst. 2000 Volume 50, Issue 2 Pages 263-271
Javier Saurina, Santiago Hernández-Cassou, Anna Izquierdo-Ridorsa and Romà Tauler

Abstract: This paper describes a contribution to Chemometrics and Intelligent Laboratory Systems Elseviers data base of files. Mixtures of nucleosides and a pharmaceutical preparation composed of cytosine and inosine-5-monophosphate are analyzed using three different pH-gradient spectrophotometric flow injection and continuous flow systems. Results for one of the flow injection systems and for the continuous-flow system are reported for the first time in this paper. Resolution and quantitation of the constituents in the mixtures are given using a multivariate curve resolution method based on a constrained alternating least squares optimization.

"Monitoring Of A Wort Fermentation Process By Means Of A Distributed Expert System"
Chemom. Intell. Lab. Syst. 2000 Volume 50, Issue 2 Pages 235-242
Alberto Bonastre, Rafael Ors and Miguel Peris

Abstract: A distributed expert system has been proposed for the monitoring of a wort fermentation process through the flow injection determination of total acidity, reducing sugars, ethanol and pH. Its configuration is mainly based on the use of distributed nodes connected by means of a network and is capable of adapting itself to different situations. Satisfactory results have been obtained when it has been applied in a brewery plant, important advantages being shown over previously implemented centralized knowledge-based systems.
Expert system Process monitoring

"Computer-assisted Qualimetric Optimization Of Analytical Methods"
Chemom. Intell. Lab. Syst. 1999 Volume 48, Issue 1 Pages 81-90
E. Vereda-Alonso, J. A. Pérez-Hidalgo, A. Ríos and M. Valcárcel

Abstract: Software that implements the SIMPLEX optimization method and the quality requirements of laboratories working on various tasks was developed. The program presents the users with different optimum experimental conditions according to preselected quality criteria, these variables being subsequently subjected to robustness test. This methodology is based on the development of a special response function from the area of a polygon constructed from four main variables, viz, sensitivity, precision, cost and throughput, each of which is weighted by a quality coefficient. In this way, the principal parameters that define overall analytical quality are integrated and weighted in order to obtain information on the quality parameters on which the quality policy of a given laboratory relies. The system was used to optimise the flow injection method for the determination of furfural with aniline. The results obtained are discussed, and the design of the apparatus and software is commented on.
Powell

"A Knowledge-based System For Real-time Validation Of Calibrations And Measurements"
Chemom. Intell. Lab. Syst. 1999 Volume 46, Issue 1 Pages 57-66
Axel Löhn and Bernd Hitzmann

Abstract: In this contribution, a knowledge-based system is presented which is able to identify faults during measurements and calibrations of a flow injection analysis (FIA) system. The knowledge-based system is a subtask of the automation system CAFCA, which can be used for the automation of flow systems, and runs on MS-DOS-PCs, Tne knowledge-based system consists of a numerical module as well as a knowledge-based module, where the knowledge about the process analyzer. is implemented using rules, Using these rules faults will be identified fast and reliable. If a fault has been detected, the operator is informed automatically. Furthermore, minor faults can even be corrected by the knowledge-based system. The application of the system shows that it is an efficient support for the operator,
Calibration

"A Review On Applications Of Wavelet Transform Techniques In Chemical Analysis: 1989-1997"
Chemom. Intell. Lab. Syst. 1998 Volume 43, Issue 1-2 Pages 165-184
Alexander Kai-man Leung, Foo-tim Chau* and Jun-bin Gao

Abstract: A review, with 130 refs., is given. Starting from 1989, a new math. technique known as wavelet transform (WT) was applied successfully for signal processing in chemical The number of publications related to the application of WT to manipulate chemical data has increased rapidly in the last 2 yr from one paper being published in 1989 to 18 papers in 1996 and 41 papers in 1997. More than 70 papers were published within the period from 1989 to 1997. In these published works, WT was mainly employed for noise removal and data compression in different fields of anal. chemical that include flow injection anal., HPLC, IR spectrometry, mass spectrometry, NMR spectrometry, UV-visible spectrometry and voltammetry. It was employed to solve certain problems in quantum chemical and chemical physics. Applications of the wavelet transform and its derivative wavelet packet transform (WPT) are reviewed. Research works on WT by Chinese researchers in China are also included.
Review Wavelet transform Peak analysis Signal processing Signal to noise ratio Digital filter

"Multivariate Statistical Analyses Of Some Selected Chemical And Physical Freshness Indicators Of Fish Muscle Tissue Samples"
Chemom. Intell. Lab. Syst. 1998 Volume 40, Issue 2 Pages 175-192
Derrick A. Balladin*, Dyer Narinesingh, Valerie A. Stoute and That T. Ngod

Abstract: Seventy-eight samples of [Scomberomorus brasiliensis (carite)] muscle tissue were analyzed for % fat, hypoxanthine content (determined. by a flow injection method), total volatile acids and bases, total bacterial count, and textural parameters (firmness, hardness, fracturability, cohesiveness, chewiness, and elasticity) were subjected to discriminant and factor analyzes. The apparent error rate obtained by discriminant anal. with all the parameters in the anal. was about 5.6%. However, classification was not improved (apparent error rate 6.9%) when cohesiveness and chewiness were excluded from the anal. The stepwise methods of selection (Wilks and Minresid) HxFI ranked second, and fourth when the Mahal and Maxminf methods were used. In the factor anal., using the principal component anal., five factors were extd. Factor loadings relate factor 1 (tastiness) with hypoxanthine concentration, total volatile acids and bases: factors 2, 3, 5 (texture) with the textural attributes; and factor 4 (rancidity) with the % fat content. Rotation of the reference axes showed that factors 1, 2 and 5 remained unchanged, while factors 3 and 4 were interchanged.
Fatty acids Hypoxanthine Fish Tissue Chemometrics

"Multivariate Standardization Techniques Using UV-vis Data"
Chemom. Intell. Lab. Syst. 1997 Volume 38, Issue 1 Pages 63-73
F. Sales*, M. P. Callao and F. X. Rius

Abstract: The principles of piecewise direct standardization, single wavelength standardization and centering correction are outlined. The methods were applied to the sequential injection spectrophotometric determination of Ca(II) and Mg(II) in natural waters. Piecewise direct standardization allowed repeat analyzes to be carried out without the need for manual recalibration of the instrument. The standardization process compensates for instrument drift, hence maintaining the accuracy of determinations, but a slight loss of precision is also a consequence of the use of standardization rather than a full instrumental recalibration. The results were not satisfactory if the standardization process was applied when drift had not occurred.
Calcium Magnesium Environmental Spectrophotometry Chemometrics Sequential injection Drift Multivariate calibration

"Design Of Experiments For A Precise Estimation Of The Calibration Curve Of Periodate In Its Determination By Flow Injection Analysis And Chemiluminescence Detection"
Chemom. Intell. Lab. Syst. 1995 Volume 30, Issue 2 Pages 227-237
Emmanuel M. Papamichaela, Nickolaos P. Evmiridisb,*, Nickolaos Thanasouliasb and Despina Stefanoua

Abstract: A design of experiments method based on the criterion of D-optimality is presented. It is applied to the estimation procedure of the parameters of a periodate calibration curve described by a model equation of the form y = ax(2)/(bx + c root x + 1) and giving the maximum possible precision using three experimental measurements. The use of four or five experimental measurements for producing the calibration curve was not found more advantageous than that of three. Simulated data were generated, for the three optimal points, and a large number of parameter estimates were obtained under constant and/or relative errors (in y) showing a robust behaviour. The %-bias and the %-excess variance based on the simulated data were found to be non-significant. An experimental design method based on the D-optimality principle was developed. The method was applied to the estimation of the calibration curve of periodate. The use of three optimal-design points were found to be as good as the use of four or five points. The advantages of the method are discussed and parameter estimates obtained with the optimal experimental design exhibited %-bias and %-excess variance based on the simulated data which were not significant. (10 references)
Periodate Chemiluminescence Experiment design Signal processing Curve fitting Calibration Optimization

"Automatic Simultaneous Determination Of Calcium And Magnesium In Natural Waters With No Interference Separation"
Chemom. Intell. Lab. Syst. 1994 Volume 24, Issue 1 Pages 55-63
I. Ruisánchez, A. Rius, M. S. Larrechi, M. P. Callao and F. X. Rius*

Abstract: A flow system (block diagram given) based on the sinusoidal injection analysis (SIA) methodology with diode-array spectrophotometric detection was developed. Water sample and the reagent (Arsenazo III) were consecutively injected into the flow. The measurement cycle involved: (i) aspiration of the carrier (H2O); (ii) aspiration of the sample; (iii) aspiration of the reagent; (iv) aspiration of the carrier so that the sample-reagent overlap area was displaced to the detector; (v) flow stoppage for measurements; and (vi) ejection of the aspirated liquids. The spectra were recorded from 450-650 nm and the whole process was PC-controlled. Quantitation utilized multivariate calibration. Ca and Mg were determined at 45-85 and 2-70 mg/l, respectively, without sample dilution. The results were superior to those obtained by the standard AAS method.
Calcium Magnesium Environmental Spectrophotometry Spectrophotometry Sequential injection Speciation Interferences Multivariate calibration

"Rank Annihilation Factor Analysis Applied To Flow Injection Analysis With Photodiode-array Detection"
Chemom. Intell. Lab. Syst. 1994 Volume 23, Issue 1 Pages 107-114
Lars Nørgaard and Carsten Ridder*

Abstract: The species analyzed were 2-, 3- and 4-hydroxybenzaldehydes. Tubes were of polypropylene and the carrier stream was a Britton-Robinson buffer with a pH of 4.5. A Hewlett-Packard 8452A PDA spectrophotometer was used with an 8 µL flow cell. Due to the nature of the FIA data, the rank of the involved sample data matrices does not correspond to the number of chemical components in the samples. The prediction errors for one- and two-component samples are satisfactory, whereas the errors with 3-component samples are unacceptable, probably because of a lack of standardization of the injection procedure.
2-Hydroxybenzaldehyde 3-Hydroxybenzaldehyde 4-hydroxybenzaldehyde Spectrophotometry Buffer

"Flow Injection Analysis Using Fourier Transform Of A Multiple Injection Signal"
Chemom. Intell. Lab. Syst. 1994 Volume 22, Issue 2 Pages 221-228
Bogdan Szostek and Marek Trojanowicz*

Abstract: A schematic diagram of the FIA system is shown. The determination of nitrite with biamperometric detection was performed in hydrodynamic and chemical conditions optimized previously (cf. Hulanicki et al., Anal. Chim. Acta, 1987, 194, 119) to evaluate the cited method. The method was based on a fast multiple injection of the same standard or sample solution to obtain periodic signals which were then processed using Fourier transform. In this way, the signal-to-noise ratio was improved and the detection limit was better than that obtained by conventional FIA with digital filtering of the data; without signal filtering a fivefold improvement was possible. For some detectors (e.g., potentiometric, biosensors) it can be advantageous to increase the contact between the detector and the sample to obtain appropriate and steady responses.
Nitrite Environmental Biamperometry Spectrophotometry Sensor Potentiometry Digital filter

"An Expert System As A Tool For The Specification And Intelligent Control Of A Flow Injection Analysis System"
Chemom. Intell. Lab. Syst. 1993 Volume 21, Issue 2-3 Pages 243-247
M. Perisa,*, A. Maquieiraa, R. Puchadesa, V. Chirivellab, R. Orsb, J. Serranob and A. Bonastreb

Abstract: A conceptual three-level system is described. The highest is represented by the expert system, which passes decisions to and receives information from the middle level. The middle level consists of a set of programs that serve the expert system, and passes orders to and receives results from the FIA system at the lowest level. The user interacts routinely with middle level by passing parameters to it and receiving reports from it. Both a more detailed block structure of the system and a pictorial scheme showing the connections to the different devices are presented, together with the operating flow diagram of the expert system. The performance of the whole system is illustrated by the monitoring of total acidity, pH, reducing sugars and ethanol in a fermentation broth.
Acidity pH Sugars, reducing Ethanol Fermentation broth

"Spectrophotometric Determination Of A Mixture Of Weak Acids Using Multivariate Calibration And Flow Injection Analysis Titration"
Chemom. Intell. Lab. Syst. 1993 Volume 19, Issue 2 Pages 243-254
Ronei J. Poppi and Celio Pasquini

Abstract: The sample was pumped continuously, and merged first with a mixture of acid - base indicators: to titrate HCl - acetic acid the mixture consisted of bromocresol green and phenolphthalein, whereas to titrate citric acid - tartaric acid or acetic acid - benzoic acid it consisted of methyl orange, bromocresol green, chlorophenol red, bromothymol blue and cresol red. The merged streams then merged with a stream of water into which 0.1 mL of 0.2 M NaOH was injected under computer control. The final stream was stirred magnetically to generate an alkaline gradient, and the mixture passed to a flow cell in which its spectrum (470 to 680 nm) was recorded repetitively by the rapid-scanning Hadamard-transform spectrophotometer described previously (Appl. Spectrosc., 1992, 46, 1822). Partial-least-squares modeling was used twice, viz, (i) to convert the absorption spectra into pH values in order to generate a time (t) x pH curve, and (ii) to process the t x pH curve on the basis of the response to standard acid mixtures. The applicable concentration. range for each acid was ~1 to ~5 mM. The mean relative error ranged from 2.8 to 6.5%.
Acids Spectrophotometry Titrations Multivariate calibration Computer Hadamard transform Gradient technique

"Simultaneous Determination Of Cobalt And Nickel By Flow Injection Analysis And Partial Least-squares Regression With Outlier Detection"
Chemom. Intell. Lab. Syst. 1992 Volume 14, Issue 1-3 Pages 297-303
Carsten Ridder* and Lars Nørgaard

Abstract: The sample solution was injected into a carrier stream of water, which merged with a stream of 0.1 mM 4-(2-pyridylazo)resorcinol in 0.1 M phosphate buffer of pH 9 before measurement of the absorbance of the Co and Ni complexes. Measurements were made at 51 wavelengths and 61 different times, and multivariate calibration was applied to a selection of the data for standard solution An outlier detection method was developed, which indicated samples containing Zn and Cu(II) as interfering species. Simultaneous determination of Co and Ni could be achieved with a prediction error of 3 to 4% by either partial least-squares or principal-components analysis. A flow injection analysis system with photodiode array detection is used for the simultaneous determination of Co(II) and Ni(II) in the concentration. range 0-1 ppm. A prediction error of 3-4% is achieved using partial least squares or principal component regression, which give comparable results. The method presented exploits the fact that the absorbance spectra of the complexes between the metal ions and 4-(2-pyridylazo)resorcinol are slightly different, and that multivariate calibration techniques are able to ext. such differences in the form of useful anal. information. A math. outlier method which detects samples containing interferences is developed and demonstrated using Zn(II) and Cu(II) as examples.
Cobalt Nickel Spectrophotometry Simultaneous analysis Multivariate calibration Complexation Partial least squares Principal component analysis Interferences

"Investigation Of The Error Structure Of The Calibration Curve For Periodate Determination By Flow Injection Analysis And Chemiluminescence Detection"
Chemom. Intell. Lab. Syst. 1991 Volume 12, Issue 1 Pages 39-47
N. P. Evmiridis* and E. M. Papamichael

Abstract: Experimental data on periodate determination by flow injection analysis and chemiluminescence detection is fitted to a model equation using the pattern search method. A large number of parameter estimates are obtained from simulated data generated by means of a computer program implemented by a random number generator and their parameter estimate means and variances are compared with the set of parameters obtained from the experimental data. The %-bias, %-excess variance, skewness and excess kurtosis, of the parameter estimates from the simulation study are also calculated to determine the effect of errors on the parameter values. The procedure was followed for different criteria of convergence of the fitting routine and type of errors in the response value and outliers selected at random. The statistical parameters of the model equation parameter estimates are compared in relation to the various convergence criteria for best performance.
Chemiluminescence Calibration Modeling

"Fast Online Digital Filtering"
Chemom. Intell. Lab. Syst. 1989 Volume 6, Issue 3 Pages 191-201
Sarah C. Rutan

Abstract: Fast online digital filtering techniques permit accurate estimation of chemically interesting parameters from noisy measurements in real time. With the use of appropriate hardware and programming languages, both recursive and nonrecursive filtering algorithms can be used to smooth spectral data, determine calibration parameters for a FIA system, or help in the analysis of kinetic data. The traditional nonrecursive, Savitzky-Golay smoothing filter and the Bromba-Ziegler rccursive implementation for spectral smoothing are discussed. ln addition, the use of the recursive Kalman filter algorithm for parameter estimation for both linear and nonlinear problems is described Fast online digital filtering techniques permit accurate estimation of chemically interesting parameters from noisy measurements in real time. With the use of appropriate hardware and programming languages, both recursive and nonrecursive filtering algorithms can be used to smooth spectral data, determine calibration parameters for a FIA system, or help in the analysis of kinetic data. The traditional nonrecursive, Savitzky-Golay smoothing filter and the Bromba-Ziegler rccursive implementation for spectral smoothing are discussed. ln addition, the use of the recursive Kalman filter algorithm for parameter estimation for both linear and nonlinear problems is described
Kalman filter Calibration Kinetic Digital filter