an overview of signal processing issues in chemical sensing€¦ · an overview of signal...

41
An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval 1 , Leonardo T. Duarte 2 , Christian Jutten 3 1 IFP Energies Nouvelles, Rueil-Malmaison, France 2 Universidade Estadual de Campinas (UNICAMP), Campinas, Brazil 3 Universit ´ e Joseph Fourier (UJF), Grenoble, France ICASSP 2013 1 / 22

Upload: others

Post on 06-Oct-2020

5 views

Category:

Documents


0 download

TRANSCRIPT

Page 1: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

An Overview of Signal Processing Issues inChemical Sensing

Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

1IFP Energies Nouvelles, Rueil-Malmaison, France2Universidade Estadual de Campinas (UNICAMP), Campinas, Brazil

3Universite Joseph Fourier (UJF), Grenoble, France

ICASSP 2013 1 / 22

Page 2: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 2 / 22

Page 3: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 3 / 22

Page 4: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry

Analytical chemistry: to study physical and chemicalproperties of natural or artificial materials

Qualitative analysis: what compound is present? (detection)Quantitative analysis: how much of it? (estimation)

Chemometrics: a very active field of analytical chemistry.

“Chemometrics is the use of mathematical and statisticalmethods for handling, interpreting, and predicting chemicaldata.”, Malinowski, E.R.. (1991) Factor Analysis in Chemistry,Second Edition.

Many things in common with Signal Processing!

ICASSP 2013 4 / 22

Page 5: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry

Analytical chemistry: to study physical and chemicalproperties of natural or artificial materials

Qualitative analysis: what compound is present? (detection)Quantitative analysis: how much of it? (estimation)

Chemometrics: a very active field of analytical chemistry.“Chemometrics is the use of mathematical and statisticalmethods for handling, interpreting, and predicting chemicaldata.”, Malinowski, E.R.. (1991) Factor Analysis in Chemistry,Second Edition.

Many things in common with Signal Processing!

ICASSP 2013 4 / 22

Page 6: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry

Analytical chemistry: to study physical and chemicalproperties of natural or artificial materials

Qualitative analysis: what compound is present? (detection)Quantitative analysis: how much of it? (estimation)

Chemometrics: a very active field of analytical chemistry.“Chemometrics is the use of mathematical and statisticalmethods for handling, interpreting, and predicting chemicaldata.”, Malinowski, E.R.. (1991) Factor Analysis in Chemistry,Second Edition.

Many things in common with Signal Processing!

ICASSP 2013 4 / 22

Page 7: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry (cont.)

Many problems in analytical chemistry can be addressedusing SP methodsConversely, methods developed in analytical chemistry arenow being studied in SP

Fromwww.udel.edu/chemo/Links/chemo def.htmAdapted from B. G. M.Vandeginste,Analytica ChimicaActa, 150 (1983)199-206.

ICASSP 2013 5 / 22

Page 8: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry (cont.)

Many problems in analytical chemistry can be addressedusing SP methodsConversely, methods developed in analytical chemistry arenow being studied in SP

Fromwww.udel.edu/chemo/Links/chemo def.htmAdapted from B. G. M.Vandeginste,Analytica ChimicaActa, 150 (1983)199-206.

ICASSP 2013 5 / 22

Page 9: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

SP in Analytical Chemistry (cont.)

Many problems in analytical chemistry can be addressedusing SP methodsConversely, methods developed in analytical chemistry arenow being studied in SP

Fromwww.udel.edu/chemo/Links/chemo def.htmAdapted from B. G. M.Vandeginste,Analytica ChimicaActa, 150 (1983)199-206.

ICASSP 2013 5 / 22

Page 10: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Common methods in Chemometrics

Existence of multidimensional data in analytycal chemistryPrincipal Component Analysis (PCA)Multi-way decomposition (PARAFAC/CANDECOMP)[Bro, 1997]

Chemical data are often non-negative

Non-negative matrix/tensor factorizationKnown in chemometrics as “Self Modeling Curve Resolution”[Lawton & Sylvestre, 1971]

Savitsky-Golay filter

Smoothing filterOne of most cited work in analytical chemistryRecently discussed in a IEEE SP Magazine paper[Schafer, 2011]

ICASSP 2013 6 / 22

Page 11: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Common methods in Chemometrics

Existence of multidimensional data in analytycal chemistryPrincipal Component Analysis (PCA)Multi-way decomposition (PARAFAC/CANDECOMP)[Bro, 1997]

Chemical data are often non-negativeNon-negative matrix/tensor factorizationKnown in chemometrics as “Self Modeling Curve Resolution”[Lawton & Sylvestre, 1971]

Savitsky-Golay filter

Smoothing filterOne of most cited work in analytical chemistryRecently discussed in a IEEE SP Magazine paper[Schafer, 2011]

ICASSP 2013 6 / 22

Page 12: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Common methods in Chemometrics

Existence of multidimensional data in analytycal chemistryPrincipal Component Analysis (PCA)Multi-way decomposition (PARAFAC/CANDECOMP)[Bro, 1997]

Chemical data are often non-negativeNon-negative matrix/tensor factorizationKnown in chemometrics as “Self Modeling Curve Resolution”[Lawton & Sylvestre, 1971]

Savitsky-Golay filterSmoothing filterOne of most cited work in analytical chemistryRecently discussed in a IEEE SP Magazine paper[Schafer, 2011]

ICASSP 2013 6 / 22

Page 13: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 7 / 22

Page 14: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Chemical data

Not too different than what we are used to in SPNon-negative, sparse, smooth, multidimensional, etcProblem: often only a few samples are available

(a) Sensor array. (b) Gas chromatogram.

ICASSP 2013 8 / 22

Page 15: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 9 / 22

Page 16: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Background estimation and filtering

What does the analytical chemist want?

areas & locations⇔ (quantities) of (chemical species)± additive mixture: different peaks, background, noiseto be dealt with few parameters (one at most)

Automated background and filtering still required

ICASSP 2013 10 / 22

Page 17: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Background estimation and filtering

What does the analytical chemist want?areas & locations⇔ (quantities) of (chemical species)

± additive mixture: different peaks, background, noiseto be dealt with few parameters (one at most)

Automated background and filtering still required

ICASSP 2013 10 / 22

Page 18: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Background estimation and filtering

What does the analytical chemist want?areas & locations⇔ (quantities) of (chemical species)± additive mixture: different peaks, background, noise

to be dealt with few parameters (one at most)

Automated background and filtering still required

ICASSP 2013 10 / 22

Page 19: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Background estimation and filtering

What does the analytical chemist want?areas & locations⇔ (quantities) of (chemical species)± additive mixture: different peaks, background, noiseto be dealt with few parameters (one at most)

Automated background and filtering still requiredICASSP 2013 10 / 22

Page 20: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Acquisition and Compression Problems

AcquisitionReduction in acquisition time is fundamental in some analysisExample: scanning electron microscopy (SEM)

Compression

Database libraries are often used in analytical chemistryInfrared spectroscopy (IR), mass spectroscopy (MS), nuclearmagnetic resonance spectroscopy (NMR)Wavelets have been used to fulfill this task.

Compressive sensing

Acquisition and compression are conducted at the sametimeExample of application: NMRspectroscopy [Holland et al., 2011]

ICASSP 2013 11 / 22

Page 21: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Acquisition and Compression Problems

AcquisitionReduction in acquisition time is fundamental in some analysisExample: scanning electron microscopy (SEM)

CompressionDatabase libraries are often used in analytical chemistryInfrared spectroscopy (IR), mass spectroscopy (MS), nuclearmagnetic resonance spectroscopy (NMR)Wavelets have been used to fulfill this task.

Compressive sensing

Acquisition and compression are conducted at the sametimeExample of application: NMRspectroscopy [Holland et al., 2011]

ICASSP 2013 11 / 22

Page 22: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Acquisition and Compression Problems

AcquisitionReduction in acquisition time is fundamental in some analysisExample: scanning electron microscopy (SEM)

CompressionDatabase libraries are often used in analytical chemistryInfrared spectroscopy (IR), mass spectroscopy (MS), nuclearmagnetic resonance spectroscopy (NMR)Wavelets have been used to fulfill this task.

Compressive sensingAcquisition and compression are conducted at the sametimeExample of application: NMRspectroscopy [Holland et al., 2011]

ICASSP 2013 11 / 22

Page 23: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Sensor array processing

Classical approach: development of sensors with highselectivity

More recent approach: sensor arrays

ISE ISE ISE

Signal Processing

Chemical Analysis

Sensor array

FlexibilityAdaptabilityRobustnessLow costMulti-componentanalysis

ICASSP 2013 12 / 22

Page 24: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Sensor array processing

Classical approach: development of sensors with highselectivityMore recent approach: sensor arrays

ISE ISE ISE

Signal Processing

Chemical Analysis

Sensor array

FlexibilityAdaptabilityRobustnessLow costMulti-componentanalysis

ICASSP 2013 12 / 22

Page 25: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Sensor array processing

Classical approach: development of sensors with highselectivityMore recent approach: sensor arrays

ISE ISE ISE

Signal Processing

Chemical Analysis

Sensor array

FlexibilityAdaptabilityRobustnessLow costMulti-componentanalysis

ICASSP 2013 12 / 22

Page 26: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Selectivity issues

Example: ion-selective electrodes.Major inconvenient of an ISE is the lack of selectivity.

Na+

Na+

Na+

Na+

Na+

Na+

Na+-ISESensor

There is an interference issue here!

ICASSP 2013 13 / 22

Page 27: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Selectivity issues

Example: ion-selective electrodes.Major inconvenient of an ISE is the lack of selectivity.

Na+

Na+

Na+

Na+

Na+

K+

K+

K+

K+

Na+-ISESensor

Na+ K+

There is an interference issue here!ICASSP 2013 13 / 22

Page 28: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Sensor array based on blind source separation

Sources: temporal evolution of the ionic activities

Mixtures: sensors response

K+Na+

Na+

Na+Na

+

Na+

K+

K+

K+

K+

Source 1: Na+ activity Source 2: K+ activity

Time Time

TimeTime

The goal is to estimate the ionic activities by only using themixed signals.

ICASSP 2013 14 / 22

Page 29: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Sensor array based on blind source separation

Sources: temporal evolution of the ionic activitiesMixtures: sensors response

K+Na+

Na+

Na+Na

+

Na+

K+

K+

K+

K+

Source 1: Na+ activity Source 2: K+ activity

Mixture 1: Na+-ISE Mixture 2: K+-ISE

Time Time

TimeTime

The goal is to estimate the ionic activities by only using themixed signals.

ICASSP 2013 14 / 22

Page 30: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Example with actual data

Separation of K+ and NH+4 activities

Difficulties: Nonlinear mixing model and dependentsources [Duarte et al., 2009]

(a) ISE array response. (b) Actual sources.

ICASSP 2013 15 / 22

Page 31: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Example with actual data

Separation of K+ and NH+4 activities

Difficulties: Nonlinear mixing model and dependentsources [Duarte et al., 2009]

(a) ISE array response. (b) Retrieved sources.

ICASSP 2013 16 / 22

Page 32: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Machine learning: Electronic noses and tongues

Automatic odor and taste pattern recognition by exploitingdiversitySome applications:

Food and beverage analysisEnvironmental monitoringDisease diagnosis

ISE ISE ISE

Feature extraction

Sensor array

ClassificationClassification ClassificationDecision making

ICASSP 2013 17 / 22

Page 33: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 18 / 22

Page 34: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

An overview on the Special Session

Different applications and methods are addressed.

1 Primal-dual interior point optimization for a regularizedreconstruction of NMR relaxation time distributions

E. Chouzenoux, S. Moussaoui, J. Idier, F. MarietteNon-negativity, NMR spectroscopy, optimization.

2 Sparse modal estimation of 2-D NMR signalsSouleymen Sahnoun, El-Hadi Djermoune, David BrieNon-negativity, sparsity, NMR spectroscopy.

3 Active analysis of chemical mixtures with multi-modal sparsenon-negative least squares

Jin Huang, Ricardo Gutierrez-OsunaNon-negativity, sparsity, Infra-red sensors.

4 Recursive least squares algorithm dedicated to early recognitionof explosive compounds thanks to multi-technology sensors

Aurelien Mayoue, Aurelie Martin, Guillaume Lebrun, Anthony LarueClassification, RLS algorithm, Multidimensional analysis,E-nose.

ICASSP 2013 19 / 22

Page 35: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Outline

1 Motivation

2 Chemical data

3 Signal Processing Issues

4 The Special Session

5 Conclusions

ICASSP 2013 20 / 22

Page 36: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Conclusions

Analytical chemistry is an interesting field of application forsignal processing methodsPossible interaction between the two domains is very wideInsights from chemists are very importantThe main goal of this special session is to draw the signalprocessing community attention to these new possibilities

This work has been partly supported by the European project ERC-2012-AdG-320684-CHESS.

ICASSP 2013 21 / 22

Page 37: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Bro, R. (1997).Chemometrics and intelligent laboratory systems 38,149–171.

Duarte, L. T., Jutten, C. & Moussaoui, S. (2009).Sensors Journal, IEEE 9, 1763–1771.

Holland, D. J., Bostock, M. J., Gladden, L. F. & Nietlispach, D.(2011).Angewandte Chemie 123, 6678–6681.

Lawton, W. H. & Sylvestre, E. A. (1971).Technometrics 13, 617–633.

Schafer, R. W. (2011).Signal Processing Magazine, IEEE 28, 111–117.

ICASSP 2013 22 / 22

Page 38: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Bro, R. (1997).Chemometrics and intelligent laboratory systems 38,149–171.

Duarte, L. T., Jutten, C. & Moussaoui, S. (2009).Sensors Journal, IEEE 9, 1763–1771.

Holland, D. J., Bostock, M. J., Gladden, L. F. & Nietlispach, D.(2011).Angewandte Chemie 123, 6678–6681.

Lawton, W. H. & Sylvestre, E. A. (1971).Technometrics 13, 617–633.

Schafer, R. W. (2011).Signal Processing Magazine, IEEE 28, 111–117.

ICASSP 2013 22 / 22

Page 39: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Bro, R. (1997).Chemometrics and intelligent laboratory systems 38,149–171.

Duarte, L. T., Jutten, C. & Moussaoui, S. (2009).Sensors Journal, IEEE 9, 1763–1771.

Holland, D. J., Bostock, M. J., Gladden, L. F. & Nietlispach, D.(2011).Angewandte Chemie 123, 6678–6681.

Lawton, W. H. & Sylvestre, E. A. (1971).Technometrics 13, 617–633.

Schafer, R. W. (2011).Signal Processing Magazine, IEEE 28, 111–117.

ICASSP 2013 22 / 22

Page 40: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Bro, R. (1997).Chemometrics and intelligent laboratory systems 38,149–171.

Duarte, L. T., Jutten, C. & Moussaoui, S. (2009).Sensors Journal, IEEE 9, 1763–1771.

Holland, D. J., Bostock, M. J., Gladden, L. F. & Nietlispach, D.(2011).Angewandte Chemie 123, 6678–6681.

Lawton, W. H. & Sylvestre, E. A. (1971).Technometrics 13, 617–633.

Schafer, R. W. (2011).Signal Processing Magazine, IEEE 28, 111–117.

ICASSP 2013 22 / 22

Page 41: An Overview of Signal Processing Issues in Chemical Sensing€¦ · An Overview of Signal Processing Issues in Chemical Sensing Laurent Duval1, Leonardo T. Duarte2, Christian Jutten3

Bro, R. (1997).Chemometrics and intelligent laboratory systems 38,149–171.

Duarte, L. T., Jutten, C. & Moussaoui, S. (2009).Sensors Journal, IEEE 9, 1763–1771.

Holland, D. J., Bostock, M. J., Gladden, L. F. & Nietlispach, D.(2011).Angewandte Chemie 123, 6678–6681.

Lawton, W. H. & Sylvestre, E. A. (1971).Technometrics 13, 617–633.

Schafer, R. W. (2011).Signal Processing Magazine, IEEE 28, 111–117.

ICASSP 2013 22 / 22