Chemometric resolution techniques combined with GC-MS to enhance determination of the volatile chemical constituents of bay leaves

Asadollahi-Baboli, M.

doi:10.1039/c3ay40821c

Cited by 5 publications

(3 citation statements)

References 20 publications

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“…In order to quantitatively analyze the chemical constituents of the fragrance, the peak area integration at every m / z point for each constituent was calculated. Its sum, which is called the overall volume integration (OVI), is directly proportional to the concentration of the constituents . The reason for using this method in this work was unavailability of many standards for the constituents.…”

Section: Resultsmentioning

confidence: 99%

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Asadollahi-Baboli

Aghakhani

2014

J of Separation Science

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Headspace nanofiber sheet microextraction together with GC-MS and chemometrics resolution techniques were implemented to separate and identify the volatiles emitted by intact marjoram (Origanum majorana L.) and their relative concentrations. A novel polyaniline-nylon-6 nanofiber composite was applied for headspace microextraction. Characteristics such as high surface-to-volume ratio and π-π functional groups in polyaniline together with the NH and C=O functional groups in nylon-6 make the polyaniline-nylon-6 nanofiber composite a suitable candidate for the extraction of volatiles and semivolatiles. The extracted constituents were desorbed and injected into the GC-MS system under the optimum conditions. Chemometric resolution techniques were utilized to solve the baseline offset, asymmetric peaks, and overlapped peaks problems that arise from GC-MS analysis. By means of these techniques and resolving the overlapped peak clusters, the number of identified constituents was increased to 67 compounds. The major released constituents from the intact marjoram leaves are 4-terpineol, β-linalool, cis-sabinol, and trans-geraniol.

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Section: Resultsmentioning

confidence: 99%

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Asadollahi-Baboli

Aghakhani

2014

J of Separation Science

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“…Multivariate curve resolution‐alternating least squares (MCR‐ALS) offer the possibility of obtaining the pure spectra of individual components together with their concentration profiles . MCR‐ALS has been successfully applied to different types of analytical measuring devices such as IR, UV–VIS, ICP‐AES, voltammetry, chromatography, spectroscopic images and flow injection analysis to deconvolute the measuring data to the useful information …”

Section: Introductionmentioning

confidence: 99%

Multivariate curve resolution alternating least squares in the quantitative determination of sulfur using overlapped S(K_α)–Mo(L_α) emission peaks by wavelength dispersive X‐ray fluorescence spectrometry

2015

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Spectral line overlap is a serious problem in quantitative X-ray fluorescence analysis. In this study multivariate curve resolution alternating least squares (MCR-ALS) approach was used to resolve the effect of overlapping S(K α )-Mo(L α ) emission lines generated by standard-less software of a wavelength dispersive X-ray fluorescence spectrometer (WDXRF) for the quantitative monitoring of sulfur in mineral samples. Scan channel set contained Ge crystal, 550-μm collimator, flow detector (Ar + CH 3 ) and rhodium (Rh) tube. The 18 calibration and 10 validation samples contain 0.00%-10.98% sulfate (SO 3 ) and 0.00%-92.40% MoO 3 . The digitized spectral data were extracted in the range between 109°and 113.9°(2θ) at every 0.1 degree. Lack of fit percentage (LOF%) for experimental data and the variance explained at the optimum condition (R 2 MCR ) were 2.32 and 99.94, respectively. The values of the root mean square error of prediction (RMSEP) for analyzing of sulfur were 0.23. MCR-ALS was also compared with partial least squares (PLS) method for determination of sulfur in the presence of molybdenum. To evaluate the resolution and quantification performance of MCR-ALS procedure, the method was used to determine sulfur in presence of molybdenum in two synthetic soil samples.

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“…Fortunately, it is possible to resolve the chemical components in a mixture by means of chemometric resolution techniques. [9] In this work, morphological score, orthogonal projection approach (OPA), fixed size moving window-evolving factor analysis (FSMW-EFA), simple-to-use interactive selfmodeling mixture analysis (SIMPLISMA) and multivariate curve resolution-alternation least square (MCR-ALS) were applied to improve the resolution, qualification, and quantification of co-eluted compounds in GC-MS peaks. [10−12] There is little information available on the volatile composition of oregano fragrance.…”

Section: Introductionmentioning

confidence: 99%

Headspace Adsorptive Microextraction Analysis of Oregano Fragrance Using Polyaniline-Nylon-6 Nanocomposite, GC-MS, and Multivariate Curve Resolution

Asadollahi-Baboli

Aghakhani

2014

International Journal of Food Properties

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Volatile components of oregano (Origanum vulgare L.) were extracted using headspace adsorptive microextraction and were analyzed by gas chromatography-mass spectrometry. Novel polyaniline-nylon-6 nanocomposite was used for headspace adsorptive microextraction due to its suitable characteristics. Multivariate curve resolution-alternating least square was applied for resolving the co-eluted gas chromatography-mass spectrometry peak clusters into pure chromatograms and mass spectra. Problems such as low signal-to-noise ratio of peaks and noisy data were handled with the aim of chemometrics. Chemicals of γ-terpinene, p-cymene, thymol, and carvacrol are the main components among 48 identified components of oregano fragrance. The volatile components of the fragrance and the essential oil of oregano were compared in term of chemical components and relative percentages points of view. The reproducibility in peak responses was investigated using three replicate experiments for the fragrance and the essential oil samples. The results proved that headspace adsorptive microextraction, gas chromatography-mass spectrometry, and multivariate curve resolution techniques could be useful to extract and analyze natural aromas and fragrances.

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Chemometric resolution techniques combined with GC-MS to enhance determination of the volatile chemical constituents of bay leaves

Cited by 5 publications

References 20 publications

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Multivariate curve resolution alternating least squares in the quantitative determination of sulfur using overlapped S(K_α)–Mo(L_α) emission peaks by wavelength dispersive X‐ray fluorescence spectrometry

Headspace Adsorptive Microextraction Analysis of Oregano Fragrance Using Polyaniline-Nylon-6 Nanocomposite, GC-MS, and Multivariate Curve Resolution

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Chemometric resolution techniques combined with GC-MS to enhance determination of the volatile chemical constituents of bay leaves

Cited by 5 publications

References 20 publications

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Rapid analysis of Origanum majorana L. fragrance using a nanofiber sheet, gas chromatography with mass spectrometry, and chemometrics

Multivariate curve resolution alternating least squares in the quantitative determination of sulfur using overlapped S(Kα)–Mo(Lα) emission peaks by wavelength dispersive X‐ray fluorescence spectrometry

Headspace Adsorptive Microextraction Analysis of Oregano Fragrance Using Polyaniline-Nylon-6 Nanocomposite, GC-MS, and Multivariate Curve Resolution

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Multivariate curve resolution alternating least squares in the quantitative determination of sulfur using overlapped S(K_α)–Mo(L_α) emission peaks by wavelength dispersive X‐ray fluorescence spectrometry