Quality assessment of the results obtained by multivariate curve resolution analysis of multiple runs of gasoline blending processes

Jaumot, Joaquim; Menezes, José C.; Tauler, Romà

doi:10.1002/cem.985

Cited by 26 publications

(7 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has been demonstrated how such Global Analysis can result in significant reduction of the range of feasible solutions in model-free analyses [36]. Similar improvements of the robustness of the analysis have been documented for model based least-squares analyses [37,38].…”

Section: The Effect Of Noisementioning

confidence: 56%

On rotational ambiguity in model‐free analyses of multivariate data

Vosough

Mason

Tauler

et al. 2006

Journal of Chemometrics

Self Cite

108

View full text Add to dashboard Cite

show abstract

Section: The Effect Of Noisementioning

confidence: 56%

On rotational ambiguity in model‐free analyses of multivariate data

Vosough

Mason

Tauler

et al. 2006

Journal of Chemometrics

Self Cite

108

View full text Add to dashboard Cite

show abstract

“…For a more detailed description of the algorithm see 21, 22. The MCR solutions are not, however, unique, as they present scale and rotational ambiguity 23, 24. This problem can be alleviated by applying constraints 25.…”

Section: Methodsmentioning

confidence: 99%

Mid‐infrared spectroscopy and multivariate curve resolution for analyzing human adipose tissue triacylglycerols

Lundbom¹,

Kolehmainen²,

Pulkkinen³

et al. 2010

Euro J Lipid Sci & Tech

View full text Add to dashboard Cite

The aim of this study was to evaluate use of infrared spectroscopy for measuring adipose tissue triacylglycerols (TAGs) with analysis by multivariate curve resolution (MCR). The mid-infrared spectrum was measured with an attenuated total reflection accessory from a lipid droplet pressed from adipose tissue. The obtained spectra were characteristic of pure TAG spectra and water and protein contamination could be easily identified from specific spectral regions. MCR analysis of the olefinic ( --C-H) stretch (3006 cm À1 ), resolved the different contributions of monounsaturated (MUFA) and polyunsaturated (PUFA) double bonds. Similar MCR analysis of the trans (HC --CH-) region (966 cm À1 ), resolved the differing contributions of isolated trans isomers (transFA) and CLA. The PUFA double bond content of 16 subjects was negatively correlated with concentrations of serum total cholesterol R ¼ À0.498 ( p ¼ 0.050) and triacylglycerols R ¼ À0.609, ( p ¼ 0.016). The transFA content exhibited a negative, although non-significant, correlation to high-density lipoprotein (HDL)-cholesterol (R ¼ À0.483, p ¼ 0.068). The present study shows that MCR analysis of adipose tissue TAG infrared spectra can be used to estimate differences in the fatty acid (FA) profiles in population studies. Infrared spectroscopy in combination with MCR provides a robust method for assessing a FA profile of human adipose tissue. Practical applications:This study has highlighted the use of MCR to enhance the information obtained from infrared spectra. This new approach provides a robust method for assessing a FA profile of human adipose tissue lipids.

show abstract

“…One of the most flexible approaches to resolving overlapping spectroscopic signals from a reacting system is the multivariate curve resolution via alternating least squares (MCR‐ALS) . MCR‐ALS does suffer from rotational ambiguities, but this can be greatly reduced by data augmentation and/or the proper use of constraints .…”

Section: Introductionmentioning

confidence: 99%

Multivariate curve resolution for understanding complex reactions

Pell

Chen

2013

Journal of Chemometrics

View full text Add to dashboard Cite

Chemometrics is applied to in situ infrared spectra collected from a complex reacting mixture to elucidate the reaction mechanism. A series of models beginning with simple peak area progressing to classical least squares then to multivariate curve resolution with nonnegative spectral and concentration profile constraints and finally to multivariate curve resolution with nonnegative constraints and spectral and concentration profile equality constraints are used. The logic used to develop from the simple models to the more complex models is discussed. An intermediate component is estimated, and for each of two of the chemical components, two pure component spectral profiles are required to accurately fit the validation data. The changing polarity of the system is believed to be responsible for the multiple pure spectra required for two single chemical components. A total of 11 components are used to accurately describe the reacting system. Copyright © 2013 John Wiley & Sons, Ltd.

show abstract

Quality assessment of the results obtained by multivariate curve resolution analysis of multiple runs of gasoline blending processes

Cited by 26 publications

References 26 publications

On rotational ambiguity in model‐free analyses of multivariate data

On rotational ambiguity in model‐free analyses of multivariate data

Mid‐infrared spectroscopy and multivariate curve resolution for analyzing human adipose tissue triacylglycerols

Multivariate curve resolution for understanding complex reactions

Contact Info

Product

Resources

About