Chemometrics

Abstract

02) Gouveia, M. A.; Seabra e Barros, J.; Tavares, M. J.; Freitas, M. C. J (G4) Routh, M. W. Spectroscopy 1987, 2, 45-52. (G5) Ottaway, J. M.; Littlejohn, D.; Marshall, J. Fortschr. Atomspektrom. (G6) Matuslewlcz, H. Chem. Inz. Chem. 1986, 76, 75-90. (G7) Willoughby, E. J. Commun. Sol Scl. Plant Anal. 1986. 77, 667-677. (G8) Sanz-Medel, A.; Rodriguez Roza, R.; Gonzalez Alonso, R.; Nova1 Valli-(G9) Kratochvil, B.; Motkosky, N.; Duke, M. J. M.: Ng., D. Can. J . Chem.the detailed discussion of computers is somewhat beyond the scone of the review as defined above. a decision was made not Steven D. Brown received his 0.5. degree in chemistry in 1972 and an M.S. in phyaC EaUnwgsnlC ChBmisbY in 1975. both from Pwtland-State Univer&, He obtained the m.D. degree in anawical chemistry from the University 01 Washlngton in 1978 working under the direction 01 Bruce KOwaiSkl. In 1978, he was appointed to the chemistry facuity at the University of California. where he held B joint appointment at the Lawrence m e l e y National Laboratory. He moved to 4 1 i Washington Slate Univer&in 1981. where he war Associate Prolesscr, prior to Ialning the chemistry faculty et the Unlverrny of Delaware In 1986. He is cunentiv AI SOCI --. --ate Professor 01 Chemistry and Operations Research. He I S also Associate Editor Of The Journal Of ChemomsWcs and serves on !he editorial boards of AnaWica Chimica Acta and Anaiyiicai Lstfers . His research interests encompass many aspects of the application Of Computers to chemical problems, including the areas Of real-time analysis, shoat ~rocesGinri. oo!imiratlan. mockling. and process control Todd 0. Barker obtained hi8 B S degree in Chemistry from the University of South Dakota in 1981 Afler working for the South Dakota Geoloaical Survev. he returned to the unker& 01 so&~Dakota. earning an M.A. in analytical chemistry in 1984. He began W.D. studies at Washington state universitv in 1984 and moved to the UniversW of &!aware in 1986 His re-, r L k search ihlere5ts include the development of Kalman finer* for reawme analysis and control and modeling 01 kinetics in flow in]ection anahsls. R a d J. LarlrN earned a B.A. deoree in chemistry from R i d e Island Coiiege in 1978. He began FhD. studies at Washington State Univerrltv ami moved to the LJniV-~~~~~ . ~. . ... ersity 01 Delaware in 1986. His research interests concern development of factor analysis methods fw investigBtion of metal speciation. S1.plrm L. Modre obtained a 0.5. degree in chembtry and computer Science from the University 01 Wisconsin-La Crasse in 1984. That year he moved to Washington State University. where he began Ph.D. studies in Chemistry. He moved lo Oehwars in 1986. where he Is now a graduate research assistant His research interests lie In dlgltal Riierlng. fuzzy matching. and rodeling. Hadan R. Wllk graduated trom Norm Carol!na State University wkh a 0.5. in chemical enginewing in 1984. After beginning his h.0. studies at Washlnglon State University. he moved I O the University Of Delaware h 19%. l i s research Werests lie in th...

Chemical analysis in the submillimetre spectral region with a compact solid state system

“…In addition, the development of the algorithms intended to interpret these results and to assist in the deconvolution of overlapped spectral features in mixtures is an active and important research field. [63][64][65][66][67]…”

Factor analysis of a simulated data matrix involving aqueous complex equilibria

“…Models containing four factors for the individual sample groups from the database containing only measurable species reveal the expected pH-sensitive factor and reactant factors for Table 9. pH-sensitive factor loadings for acids and bases from data matrices modelled after groups 1 cadmium, zinc and iron(I1). In the six-factor model, reactant factors for pyridine and chloride appear, while the metal reactant factors and the pH-sensitive factor closely resemble those of the four-factor model.…”

Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure−Property Relationship Treatment

“…Quantitative structure−activity relationship (QSAR) correlations have been widely applied for biological activities over several decades. − Also, many applications of quantitative structure−property relationships (QSPR) are known in analytical chemistry. ,− For instance, we recently successfully used our CODESSA ( Comprehensive Descriptors for Structural and Statistical Analysis ) QSPR program to achieve the first comprehensive correlation of both GC retention times and response factors for a large and widely diversified set of organic compounds. The QSPR equations developed 15 allow the prediction of each of these two quantities for unknown compounds with significant confidence.…”