Large pesticide multiresidue screening method by liquid chromatography-Orbitrap mass spectrometry in full scan mode applied to fruit and vegetables

Rajski, Łukasz; Gómez-Ramos, María del Mar; Fernández‐Alba, Amadeo R.

doi:10.1016/j.chroma.2014.07.061

Cited by 93 publications

(41 citation statements)

References 20 publications

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“…Now spectrometers equipped with Orbitrap analyzers are available in diverse configurations-as a single-stage mass spectrometer and as a hybrid instrument [with a quadrupole mass filter or a linear ion trap (LTQ)]. The stand-alone instrument, which provides high mass resolution (>15,000 FMWH) and high mass accuracy (<2 ppm) but without mass selection, is already successfully used in routine for determining pesticide residues [158][159][160][161][162]. Single-stage Orbitrap-MS was demonstrated to be a very useful tool with a high potential for efficient multiresidue analysis in the field of food safety.…”

Section: Orbitrapmentioning

confidence: 99%

See 1 more Smart Citation

Advanced Mass Spectrometry

Picó

2015

Advanced Mass Spectrometry for Food Safety and Quality

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Section: Orbitrapmentioning

confidence: 99%

“…Metabolic profiling of Vitex agnus-castus leaves, fruits, and sprouts: analysis [181] LC-Q-Orbitrap Pesticide multiresidue screening [159] LTP-Orbitrap Rapid and quantitative analysis of pesticides in fruits [182] UHPLC-QOrbitrap…”

Section: Uhplc-ltqorbitrapmentioning

confidence: 99%

Advanced Mass Spectrometry

Picó

2015

Advanced Mass Spectrometry for Food Safety and Quality

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“…Chromatographic techniques coupled with chemometric data analysis are often used in characterization of pesticides. [7][8][9] This is actually the experimental approach supported by computational techniques. The important information that can be obtained by gas or liquid chromatography is the retention time (t r ) or chromatographic capacity factor (logk).…”

Section: Introductionmentioning

confidence: 99%

Linear and Nonlinear Structure-Retention Relationship Analysis of Different Classes of Pesticides Isolated From Groundwater

Kоvаčеvić

Podunavac‐Kuzmanović

Jevrić

2015

Journal of Liquid Chromatography & Related Technologies

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The present article gives an insight into the linear and nonlinear relationships between the retention behavior in reversed-phase high performance liquid chromatography (RP-HPLC) of several classes of pesticides isolated from groundwater, and their in silico physicochemical, topological and lipophilicity molecular descriptors. The quantitative structure-retention relationship (QSRR) chemometric approach was applied for this purpose on a large set of compounds (77 pesticides). The selection of the most appropriate molecular descriptors was achieved by stepwise selection procedure coupled with partial least squares method and the variance inflation in projection parameter (SS-PLS-VIP). QSRR included the linear regression (LR), multiple linear regession (MLR), and artificial neural networks regression (ANN-R). In order to select the optimal QSRR model, statistical validation parameters were used. Additionally, a relatively new chemometric method called sum of ranking differences (SRD) was applied in order to select the optimal regression model. The obtained results showed that certain models can successfully be used for precise prediction of the retention time of the studied compounds.

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“…Thus, the use of LC-HRMS enables the detection of metabolites, degradation products or other non-targeted compounds by measuring the exact monoisotopic mass in full-scan mode. More and more multi-residue methods are performed on HRMS instruments, such as time-of-flight (ToF) [23,24], quadrupole-time-of-flight (Qq-ToF) [25], or Orbitrap [26]. Several scientists have used LCToF to measure compounds in biological samples, especially in urine [27,28].…”

Section: Introductionmentioning

confidence: 99%