COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY PEAK ALIGNMENT AND MODELING USING MULTIVARIATE CURVE RESOLUTION

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PARASTAR HADI; JALALI HERAVI MEHDI; TAULER ROMA

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Seminar Paper

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Seminar: IRANIAN BIENNIAL CHEMOMETRICS SEMINAR
Year:2011 | Issue:3

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Title

COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY PEAK ALIGNMENT AND MODELING USING MULTIVARIATE CURVE RESOLUTION

Author(s)

PARASTAR HADI | JALALI HERAVI MEHDI | TAULER ROMA | Issue Writer Certificate

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Abstract

RESOLUTION AND QUANTIFICATION OF TARGET COMPOUNDS IN THE ANALYSIS OF COMPLEX MIXTURES BY COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY (GC´GC) [1, 2] IN THE CASE OF INCOMPLETE SEPARATION AND CO-ELUTION PROBLEMS IS A CHALLENGING AND ACTIVE RESEARCH FIELD. IN THIS STUDY, COMBINATION OF PEAK ALIGNMENT METHODS AND MULTIVARIATE CURVE RESOLUTION (MCR) [3] IS PROPOSED FOR HANDLING RETENTION TIME SHIFTS AND MODELING OF GC´GC DATA IN THE CASE OF UNIVARIATE DETECTOR RESPONSE LIKE FOR THE FLAME IONIZATION DETECTOR (FID) OR FOR TIME-OF-FLIGHT MASS SPECTROMETER (TOFMS) DETECTOR IN TOTAL ION CHROMATOGRAM (TIC) MODE. A NEW “BILINEAR PEAK ALIGNMENT” METHOD BASED ON MCR IS FIRST PROPOSED TO CORRECT FOR PROGRESSIVE WITHIN RUN RETENTION TIME SHIFTS IN GC´GC DUE TO THE TEMPERATURE PROGRAM ON SECOND DIMENSION. THE PERFORMANCE OF THIS PEAK ALIGNMENT METHOD IS COMPARED TO THE CORRELATION OPTIMIZED WARPING (COW) [4] METHOD WHICH IS PROBABLY THE MORE POPULAR PEAK ALIGNMENT METHOD FOR CHROMATOGRAPHIC DATA. IN ADDITION, MULTIVARIATE CURVE RESOLUTION-ALTERNATING LEAST SQUARES (MCR-ALS) [5] METHOD UNDER PROPER CONSTRAINTS IS ALSO PROPOSED TO ANALYZE THE THREE-WAY GC´GC DATA FOR THE RESOLUTION AND QUANTIFICATION OF THE TARGET COMPOUNDS IN COMPLEX SAMPLES IN CASE OF INCOMPLETE SEPARATION AND CO-ELUTION PROBLEMS. COLUMN-WISE DATA AUGMENTATION WITH THE FIRST DIMENSION RETENTION TIME IN THE COMMON COLUMN MODE WAS A GOOD DATA ARRANGEMENT FOR THE ANALYSIS OF THREE-WAY GC´GC RUNS AND MCR-ALS ANALYSIS. FOR THOSE DIFFICULT CASES IN WHICH LARGE BETWEEN GC´GC RUN RETENTION TIME SHIFTS EXIST IN BOTH DIMENSIONS, A PRELIMINARY BETWEEN RUNS FIRST DIMENSION PEAK ALIGNMENT METHOD BY CORRELATION OPTIMIZED SHIFTING (COSHIFT) [6] IS USED TO PRESERVE THE BILINEARITY MODEL ASSUMPTION NEEDED FOR MCR-ALS APPLICATION. THE RESULTS SHOWED THE SUCCESSFUL APPLICATION OF THE PROPOSED STRATEGY FOR RESOLUTION AND QUANTIFICATION OF SOME TARGET COMPOUNDS IN THE GC´GC ANALYSIS OF HEAVILY OVERLAPPED CO-ELUTED PEAKS IN THE ANALYSIS OF POLYCYCLIC AROMATIC HYDROCARBONS (PAHS) USING GC´GCTOFMS IN TIC MODE AND OF GASOLINE SAMPLES BY GC´GC-FID.

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APA: Copy

PARASTAR, HADI, JALALI HERAVI, MEHDI, & TAULER, ROMA. (2011). COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY PEAK ALIGNMENT AND MODELING USING MULTIVARIATE CURVE RESOLUTION. IRANIAN BIENNIAL CHEMOMETRICS SEMINAR. SID. https://sid.ir/paper/909333/en

Vancouver: Copy

PARASTAR HADI, JALALI HERAVI MEHDI, TAULER ROMA. COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY PEAK ALIGNMENT AND MODELING USING MULTIVARIATE CURVE RESOLUTION. 2011. Available from: https://sid.ir/paper/909333/en

IEEE: Copy

HADI PARASTAR, MEHDI JALALI HERAVI, and ROMA TAULER, “COMPREHENSIVE TWO-DIMENSIONAL GAS CHROMATOGRAPHY PEAK ALIGNMENT AND MODELING USING MULTIVARIATE CURVE RESOLUTION,” presented at the IRANIAN BIENNIAL CHEMOMETRICS SEMINAR. 2011, [Online]. Available: https://sid.ir/paper/909333/en

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