Isolation of component spectra in the analysis of mixtures by mass spectrometry and 13C nuclear magnetic resonance spectroscopy

Hearmon, R. Angus; Scrivens, James H.; Jennings, Keith R.; Farncombe, Martin J.

doi:10.1016/0169-7439(87)80119-3

Cited by 15 publications

(3 citation statements)

References 26 publications

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“…Principal component (PC) analysis is now a well-established tool for the interpretation of chemical data. All basic features of the PC method are thoroughly documented together with numerous chemical examples (18)(19)(20)(21)(22)(23)(27)(28)(29). This section provides only a brief description of the features necessary for the interpretations in the present work.…”

Section: Theoretical Sectionmentioning

confidence: 99%

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Multivariate analysis of carbon-13 nuclear magnetic resonance spectra. Identification and quantification of average structures in petroleum distillates

Brekke¹,

Barth²,

Kvalheim³

et al. 1990

Anal. Chem.

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The jC10, C^, ..., C25) fractions from two North Sea crude oils are investigated. For each fraction CH" ( = 1, 2, 3) 13C nuclear magnetic resonance subspectra are obtained with the use of distortionless enhancement by polarization transfer subspectral editing. The combined spectral profiles for each fraction, consisting of 9651 data points, are reduced to 1024 pooled variables by using a "soft" maximum entropy criterion. A principal component analysis is performed. Two principal components account for 85.9% of the variance in the reduced data. Spectral assignments show that the two principal components are related to variations in the abundances of -alkanes and Isoalkanes. After the variables are divided by their means, the second principal component discriminates between the two oils in all fractions. The loading profile for this principal component shows that the two oils differ mainly in the content of saturated isoprenoid structures. The content of the saturated isoprenoid structures is quantified by using the marker-object projection technique, with the spectrum of pure pristane as a marker object.

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Section: Theoretical Sectionmentioning

confidence: 99%

“…As our main analytical tool, we use principal component (PC) analysis. PC analysis has found a number of applications in the analysis of 13C NMR data (18)(19)(20)(21)(22)(23). For the present data, PC analysis is used to extract peak correlations in order to reveal average structures in the samples.…”

Section: Introductionmentioning

confidence: 99%

Multivariate analysis of carbon-13 nuclear magnetic resonance spectra. Identification and quantification of average structures in petroleum distillates

Brekke¹,

Barth²,

Kvalheim³

et al. 1990

Anal. Chem.

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“…Nakanishi et al have been able to resolve electronic spectra of iodine in mixed solvents (111). Hearmon et al examined the utility of various factor analysis curve resolution techniques to mass spectra and to 13C nuclear magnetic resonance spectra (112), and Sun et al applied SMCR to luminescence spectra (113). Windig et al used SMCR to resolve the total ion current curves in time-resolved pyrolysis mass spectrometry data of biopOlymer mixtures (114,115).…”

Section: Resolutionmentioning

confidence: 99%

Chemometrics

Brown¹,

Barker²,

Larivee³

et al. 1988

Anal. Chem.

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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...

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Application of Principal Component Analysis in Organic Chemistry

Zalewski¹

1991

Progress in Physical Organic Chemistry

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Isolation of component spectra in the analysis of mixtures by mass spectrometry and 13C nuclear magnetic resonance spectroscopy

Cited by 15 publications

References 26 publications

Multivariate analysis of carbon-13 nuclear magnetic resonance spectra. Identification and quantification of average structures in petroleum distillates

Multivariate analysis of carbon-13 nuclear magnetic resonance spectra. Identification and quantification of average structures in petroleum distillates

Chemometrics

Application of Principal Component Analysis in Organic Chemistry

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