Application of chemometrics to resolve overlapping mass spectral peak clusters between trichloroethylene and its deuterated internal standard

Zhang, Mengliang; Harrington, Peter de B.

doi:10.1002/rcm.7164

Cited by 8 publications

(6 citation statements)

References 17 publications

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“…Two regression methods were used for curve fitting in FlavonQ: unweighted and weighted least-squares linear regression. Weighted least-squares linear regression is generally recommended to improve the accuracy of calibration curves at the lower end when the concentration range of calibration is large. , …”

Section: Resultsmentioning

confidence: 99%

FlavonQ: An Automated Data Processing Tool for Profiling Flavone and Flavonol Glycosides with Ultra-High-Performance Liquid Chromatography–Diode Array Detection–High Resolution Accurate Mass–Mass Spectrometry

2015

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Profiling flavonoids in natural products poses a great challenge due to the diversity of flavonoids, the lack of commercially available standards, and the complexity of plant matrixes. The increasingly popular use of ultra-high-performance liquid chromatography-diode array detection-high resolution accurate mass-mass spectrometry (UHPLC-HRAM-MS) for the analysis of flavonoids has provided more definitive information but also vastly increased amounts of data. Thus, mining of the UHPLC-HRAM-MS data is a very daunting, labor-intensive, and expertise-dependent process. An automated data processing tool, FlavonQ, was developed that can transfer field-acquired expertise into data analysis and facilitate flavonoid research. FlavonQ is an "expert system" designed for automated data analysis of flavone and flavonol glycosides, two important subclasses of flavonoids. FlavonQ is capable of data format conversion, peak detection, flavone and flavonol glycoside peak extraction, flavone and flavonol glycoside identification, and production of quantitative results. An expert system was applied to the determination of flavone and flavonol glycosides in nine different plants with an average execution time of less than 1 min. The results obtained by FlavonQ were in good agreement with those determined conventionally by a flavonoid expert.

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Section: Resultsmentioning

confidence: 99%

FlavonQ: An Automated Data Processing Tool for Profiling Flavone and Flavonol Glycosides with Ultra-High-Performance Liquid Chromatography–Diode Array Detection–High Resolution Accurate Mass–Mass Spectrometry

2015

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“…In our study, the PA peaks are identified using a UV similarity analysis, where the full UV-vis spectrum (190–600 nm) of each chromatographic peak is compared with that of a reference PA peak or a known PA peak, either endogenous, spiked, or external. Each UV-vis spectrum was normalized to unit vector length before the comparison (Zhang and Harrington, 2013, 2015). The comparison is expressed by the Pearson product-moment correlation coefficient (Zhang et al, 2015).…”

Section: Resultsmentioning

confidence: 99%

“…An external standard calibration curve of catechin was constructed in this study using weighted least squares linear regression with a weighting factor of 1/ x 2 ( x represents concentration) (Zhang and Harrington, 2014; Zhang and Harrington, 2015). It was found that the UV absorbance response of the monomers in molar units was additive for PAs and was not affected by the types of linkages between the flavan-3-ol units (A- or B- type).…”

Section: Resultsmentioning

confidence: 99%

A computational tool for accelerated analysis of oligomeric proanthocyanidins in plants

Zhang

Sun

Chen

2017

Journal of Food Composition and Analysis

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A computational tool was developed to facilitate proanthocyanidin analysis using data collected by ultra-high-performance liquid chromatography-diode array detection-high resolution accurate mass-mass spectrometry (UHPLC-DAD-HRAM-MS). Both identification and semi-quantitation of proanthocyanidins can be achieved by the developed computational tool. It can extract proanthocyanidin chromatographic peaks, deconvolute the isotopic patterns of A-type, B-type, and multi-charged proanthocyanidins ions, and predict proanthocyanidin structures. Proanthocyanidins were quantified by an external calibration curve of catechin and molar relative response factors (MRRFs) of proanthocyanidins. Quantitation results including concentrations of total proanthocyanidins, individual proanthocyanidins, and proanthocyanidins with different degrees of polymerization and different types of linkage were calculated by the program and exported into an Excel spreadsheet automatically. The program was applied to the analysis of seven plant materials including apple, cranberry, dark chocolate, grape seed extract, jujube, litchi, and mangosteen. The identification results were compared with the results obtained by manual processing. The program can greatly save the time needed for the data analysis of proanthocyanidins.

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“…However, the application of classical least-squares (CLS) can effectively model the overlapping peaks between an analyte and its corresponding isotopic IS. The details of using TCE-d as an IS for the quantitation of TCE were reported earlier [22]. The calibration was constructed using samples prepared with the same extraction method discussed above with a linear dynamic range of 10-1000 ng mL −1 of TCE in water.…”

Section: Application Of Extraction Methods Using Portable Gc/ms Instrumentioning

confidence: 99%

Determination of Trichloroethylene in Water by Liquid–Liquid Microextraction Assisted Solid Phase Microextraction

Zhang

Harrington

2015

Chromatography

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A method for the determination of trichloroethylene (TCE) in water using portable gas chromatography/mass spectrometry (GC/MS) was developed. A novel sample preparation method, liquid-liquid microextraction assisted solid phase microextraction (LLME-SPME), is introduced. In this method, 20 µL of hexane was added to 10 mL of TCE contaminated aqueous samples to assist headspace SPME. The extraction efficiency of SPME was significantly improved with the addition of minute amounts of organic solvents (i.e., 20 µL hexane). The absolute recoveries of TCE at different concentrations were increased from 11%-17% for the samples extracted by SPME to 29%-41% for the samples extracted by LLME-SPME. The method was demonstrated to be linear from 10 to 1000 ng mL −1 for TCE in water. The improvements on extraction efficiencies were also observed for toluene and 1, 2, 4-trichlorobenzene in water by using LLME-SPME method. The LLME-SPME method was optimized by using response surface modeling (RSM).

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Application of chemometrics to resolve overlapping mass spectral peak clusters between trichloroethylene and its deuterated internal standard

Cited by 8 publications

References 17 publications

FlavonQ: An Automated Data Processing Tool for Profiling Flavone and Flavonol Glycosides with Ultra-High-Performance Liquid Chromatography–Diode Array Detection–High Resolution Accurate Mass–Mass Spectrometry

FlavonQ: An Automated Data Processing Tool for Profiling Flavone and Flavonol Glycosides with Ultra-High-Performance Liquid Chromatography–Diode Array Detection–High Resolution Accurate Mass–Mass Spectrometry

A computational tool for accelerated analysis of oligomeric proanthocyanidins in plants

Determination of Trichloroethylene in Water by Liquid–Liquid Microextraction Assisted Solid Phase Microextraction

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