Information

The nature and significance of my scholarship is directed towards the development of intelligent chemical instruments. I am working with ion mobility spectrometry (IMS) and mass spectrometry (MS). These two methods are complementary and are distinguished by the pressure at which the ion measurement is made. If the ion velocities are measured in the gas phase at atmospheric pressure, the ion mobility is determined by an ion's volume-to-charge ratio. If the ions are measured under vacuum conditions (i.e., less than a millionth of atmospheric pressure) then their velocity is determined by the mass-to-charge ratio of the ion. Because ion mobility spectrometers do not require a vacuum system, they are more portable, less costly, more rugged, and amenable to miniaturization. Mass spectrometers have the advantages of greater resolving and informing power when compared to ion mobility spectrometers.

My group is interested in coupling chemometric methods with ion mobility and mass spectrometers, so that the chemometric methods are transparent to the user and so that the instrument exhibits intelligent behavior. An intelligent instrument furnishes user- or problem-defined information as opposed to data that must be interpreted by a scientist. My group is developing algorithms that perform real-time signal processing, modeling, and interpretation.

There are several application areas that interest us. We are developing methods for rapid identification of bacteria or biogenic compounds using IMS and MS. Our forensic projects involve improving the identification of drugs of abuse and explosives by IMS, as well as adapting IMS to new applications such as accelerant detection for arson cases. My group is studying and characterizing bacteria digests and whole-cell bacteria by matrix assisted laser desorption/ionization (MALDI)-MS. The mass spectral data is used to profile the bacterial proteins. My group has been actively involved in biomarker detection in MS data since 1990. Presently, we are investigating early diagnosis of disease from MS data as well as using MALDI-MS as a rapid forensic analysis tool.

Center for Intelligent Chemical Instrumentation (CICI)

Selected Publications

X. Sun, Z. Miao, P.B. Harrington*, J. Colla and H. Chen*, Coupling of single droplet micro-extraction with desorption electrospray ionization-mass spectrometry International Journal of Mass Spectrometry, 301(1-3) (2011) 102-108.

P. Chen, J. M. Harnly, P.B. Harrington, Flow Injection Mass Spectroscopic Fingerprinting and Multivariate Analysis for Differentiation of Three Panax Species. Journal of AOAC International, 94(1) (2011) 90-99.

W. Lu, J.H. Callahan, F. Fry, D. Andrzejewski, S.M. Musser, and P.B. Harrington*, A discriminant based charge deconvolution analysis pipeline for protein profiling of whole cell extracts using liquid chromatography-electrospray ionization-quadrupole time-of-flight mass spectrometry.Talanta, 84(4)(2011) 1180-1187.

J. Zhang, Z. Zhang*, Y. Xiang, Y. Dai, and P.B. Harrington, An emphatic orthogonal signal correction-support vector machine for the classification of tissue sections of endometrial carcinomaTalanta, 83(5) (2011) 1401-1409.

Z. Xu, C.E. Bunker, and P.B. Harrington*, Classification of Jet Fuel Properties by Near Infrared Spectroscopy Using Fuzzy Rule-Building Expert Systems and Support Vector Machines. Applied Spectroscopy,, 64(11) (2010) 1251-1258.

X. Sun, C.M. Zimmermann, G.P. Jackson, C.E. Bunker, and P.B. Harrington*, Classification of Jet Fuels by Fuzzy Rule-Building Expert Systems Applied to Two-Way Data by Fast Gas Chromatography-Fast Scanning Quadrupole Ion Trap Mass Spectrometry. Talanta, 83(4) (2010) 1260-1268.

Y. Lu and P.B. Harrington*, Classification of bacteria by simultaneous methylation-solid phase microextraction and gas chromatography/mass spectrometry analysis of fatty acid methyl esters. Analytical and Bioanalytical Chemistry, 94(1)(2011) 90-99.

A. Baum, Y. Lu, Z. Muccio, G.P. Jackson, and P.B. Harrington*, Differentiation between origins of extra virgin olive oils by GC/C/IRMS using principal component analysis, linear discriminant analysis and hierarchical cluster analysis Spectroscopy, 25(2) (2010) 40-47.

A.A. Christy*, Z. Xu, P.B. Harrington, Thermal degradation and isomerisation kinetics of triolein studied by infrared spectrometry and GC-MS combined with chemometrics, Chemistry and Physics of Lipids, 158:1 (2009) 23-31.

Ping Chen, Yao Lu, and P.B. Harrington*, Application of Linear and Nonlinear Discrete Wavelet Transforms to MALDI-MS Measurements of Bacteria for Classification. Analytical Chemistry, 80:19 (2008) 7218-7225, 10.1021/ac8004549.

Ping Chen, Yao Lu, and P.B. Harrington*, Biomarker Profiling and Reproducibility Study of MALDI-MS Measurements of Escherichia coli by Analysis of Variance-Principal Component Analysis. Analytical Chemistry, 80:5 (2008) 1474-1481.

Ping Chen and P.B. Harrington*, Discriminant Analysis of Fused Positive and Negative Ion Mobility Spectra Using Multivariate Self-Modeling Mixture Analysis and Neural Networks. Applied Spectroscopy, 62:2 (2008) 133-141.

R.M. O'Donnell, X. Sun, and P.B. Harrington*, Pharmaceutical Applications of Ion and Differential Mobility Spectrometries. Trends in Analytical Chemistry, 27:1 (2008) 44-53.

P.B. Harrington*, C. Laurent, D.F. Levinson, P. Levitt, and S.P. Markey, Bootstrap Classification and Point-Based Feature Selection from Age-Staged Mouse Cerebellum Tissues of Matrix Assisted Laser Desorption/Ionization Mass Spectra using a Fuzzy Rule-Building Expert System. Analytica Chimica Acta, 599 (2007) 219-231.

Yao Lu and P.B. Harrington*, Forensic Application of Gas Chromatography-Differential Mobility Spectrometry with Two-Way Classification of Ignitable Liquids from Fire Debris. Analytical Chemistry, 79:17 (2007) 6752-6759.

Z.Y. Zhang*, Y.M. Wang, G.Q. Fan, and P.B. Harrington, A comparative study of multilayer perceptron neural networks for the identification of rhubarb samples. Phytochemical Analysis, 18 (2007) 109-114.

P. Rearden and P.B. Harrington*, Fuzzy Rule-Building Expert System Classification of Fuel Using Solid Phase Microextraction Two-Way Gas Chromatography Differential Mobility Spectrometric Data. Analytical Chemistry, 79:4 (2007) 1485-1491.

P.B. Harrington*, "Statistical Validation of Classification and Calibration Models Using Bootstrapped Latin Partitions" Trends in Analytical Chemistry, 25:11 (2006) 1112-1124.

F. Wang, Z. Zhang*, X. Cui, P.B. Harrington, "Identification of rhubarbs by using NIR spectrometry and temperature-constrained cascade correlation networks" Talanta, 70 (2006) 1170-1176.

X. Cui, Z. Zhang*, X. Yuan, J. Zhang, S. Liu, L. Guo, and P.B. Harrington, "Application of Density Functional Theoretic Descriptors to Quantitative Structure Activity Relationships with Temperature Constrained Cascade Correlation Network Models of Nitrobenzene Derivatives" Chemical Research in Chinese Universities, 22:4 (2006) 439-442.

Z. Zhang*, H. Zhou, S. Liu, and P.B. Harrington, "An Application of Takagi-Sugeno Fuzzy System to the Classification of Cancer Patients Based on the Elemental Contents in Serum Samples" Chemometrics and Intelligent Laboratory Systems, 82 (2006) 294-299.

P.B. Harrington*, N.E. Vieira, P. Chen, J. Espinoza, J.K. Nien, R. Romero, and A.L. Yergey, "Proteomic Analysis of Amniotic Fluids Using Analysis of Variance-Principal Component Analysis and Fuzzy Rule-Building Expert Systems Applied to Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry" Chemometrics and Intelligent Laboratory Systems, 82 (2006) 283-293.

P. Rearden and P.B. Harrington*, Detection of VOCs Using Gas Chromatography-Differential Mobility Spectrometry (GC-DMS). LabPlus International, 20:1 (2006) 20-24.

G.M. Bota and P.B. Harrington*, Direct Detection of Trimethylamine in Meat Food Products Using Ion Mobility Spectrometry. Talanta, 68:3 (2006) 629-635.

R.V. Fox*, R.D. Ball, P.B. Harrington, H.W. Rollins, and C.M. Wai, Holmium Nitrate Complexation with Tri-n-butyl Phosphate in Supercritical Carbon Dioxide. Journal of Supercritical Fluids, 36:2 (2005) 137-144.

Z.Y. Zhang*, G. Chen, and P.B. Harrington, Detection of trace organic compounds by using ion mobility spectrometry and SIMPLISMA. Spectroscopy and Spectral Analysis, 25:9 (2005) 1530-1533.

C. Laurent*, D.F. Levinson, S.A. Schwartz, P.B. Harrington, S.P. Markey, R.M. Caprioli, and P. Levitt, Direct Profiling of the Cerebellum by MALDI MS: A Methodological Study in Postnatal and Adult Mouse. Journal of Neuroscience Research, 81:5 (2005) 613-621.

Z. Zhang* and P.B. Harrington, Recent Studies on Artificial Neural Networks and Their Application. Current Topics in Analytical Chemistry, 5 (2005) 24-41.

M.L. Ochoa and P.B. Harrington*, Immunomagnetic Isolation of Enterohemorrhagic Escherichia coli O157:H7 from Ground Beef and Identification by Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry and Database Searches. Analytical Chemistry, 77 (2005) 5258-5267.

M.R. Rainsberg and P.B. Harrington*, Thermal Desorption Solid-Phase Microextraction Inlet for Differential Mobility Spectrometry. Applied Spectroscopy, 59 (2005) 754-762.

P. Rearden and P.B. Harrington*, Rapid Screening of Precursor and Degradation Products of Chemical Warfare Agents in Soil by Solid-Phase Microextraction Ion Mobility Spectrometry (SPME-IMS). Analytica Chimica Acta, 545 (2005) 13-20.

P.B. Harrington*, N.E. Vieira, J. Espinoza, J.K. Nien, R. Romero, and A.L. Yergey, Analysis of Variance-Principal Component Analysis: A Soft Tool for Proteomic Discovery. Analytica Chimica Acta, 544 (2005) 118-127.

L. Cao, P.B. Harrington*, and J. Liu, SIMPLISMA and ALS Applied to Two-dimensional Nonlinear Wavelet Compressed Ion Mobility Spectra of Chemical Warfare Agent Simulants. Analytical Chemistry, 77:8 (2005) 2575-2586.

M.L. Ochoa and P.B. Harrington*, Chemometric Studies for the Characterization and Differentiation of Microorganisms Using in Situ Derivatization and Thermal Desorption Ion Mobility Spectrometry. Analytical Chemistry, 77 (2005) 854-863.

L. Cao and P.B. Harrington*, "Two-dimensional Nonlinear Wavelet Compression (NLWC) of Ion Mobility Spectra of Chemical Warfare Agent Simulants" Analytical Chemistry, 76 (2004) 2859-2868.

M. Ochoa and P.B. Harrington*, "Detection of Methamphetamine in the Presence of Nicotine Using In Situ Chemical Derivatization and Ion Mobility Spectrometry" Analytical Chemistry 76 (2004) 985-991.

G.L. Gresham, A.K. Gianotto, P.B. Harrington, L. Cao, J.R. Scott, J.E. Olson, A.D. Appelhans, M.J. Vanstipdonk, and G.S. Groenewold*, "Gas-Phase Hydration of U(IV),U(V), and U(VI) Dioxo Monocations" Journal Physical Chemistry A, 107 (2003) 8530-8538.

G. Chen and P.B. Harrington*, "Real-time two dimensional wavelet compression and its application to rapid processing of ion mobility spectra" Analytica Chimica Acta, 490 (2003) 59-69.

T.L. Buxton and P.B. Harrington*, "Trace Explosive Detection in Aqueous Samples by Solid Phase Extraction Ion Mobility Spectrometry (SPE-IMS)" Applied Spectroscopy, 57(2) (2003) 223-232.

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