Evaluation and validation of an accurate mass screening method for the analysis of pesticides in fruits and vegetables using liquid chromatography–quadrupole-time of flight–mass spectrometry with automated detection

López, Mónica García; Fussell, Richard J.; Stead, Sara; Roberts, Dominic; McCullagh, Michael; Rao, Ramesh

doi:10.1016/j.chroma.2014.10.099

Cited by 72 publications

(26 citation statements)

References 9 publications

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“…18,19 Although many applications have been successfully implemented, the identification process represents the major obstacle to having fully automated high-throughput screening methods. 20 This problem is particularly magnified when target compounds at low concentrations are nested in complex samples where matrix compounds are frequently present in higher amounts, producing spectra that are difficult to interpret or exacerbate the detection by hampering the ionization process. These challenges are frequently met in most published methods when analysts have to develop analytical strategies to detect ultra-trace levels of small molecules in complex biological samples.…”

Section: Introductionmentioning

confidence: 99%

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Goscinny

McCullagh

Far

et al. 2019

Rapid Comm Mass Spectrometry

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Rationale Mass spectrometry (MS) is the reference method for the screening of ultra‐trace residues of pesticides in food because MS offers the required selectivity/sensitivity to gather information and enable the analyst to make informed decisions during the identification process. Here we present and discuss the use of collision cross section (CCS) values in addition to mass accuracy and retention times in a pesticide screening method that integrates all the features offered by coupling ultra‐performance liquid chromatography (UPLC) with ion mobility mass spectrometry (IMS‐MS). Methods All experiments were carried out using UHPLC coupled to a travelling wave ion mobility mass spectrometer equipped with an electrospray ionization (ESI) source working in positive mode. An in‐house library containing 200 pesticides was built using standard solutions and used as reference for a TWCCS calibration study. Matrix extracts were analyzed to evaluate the performance of different screening workflows based on TWCCS, mass accuracy and retention times. Results The results proved that TWCCS values are very consistent, as the measured values do not differ more than 1% from the in‐house reference data library and emphasized the importance of the first low m/z mobility calibration point to guarantee full independence from instrument parameters and calibrant. The screening procedure was simplified to a single step by fully exploiting the content of ion mobility without generating any false detections, either positive or negative, from spiked samples and a previous proficiency test. Conclusions The screening approach proposed in this study is unconventional and based on large mass accuracy (20 ppm) and retention time windows (0.5 min) to capture, in a first step, a maximum of detected compounds. Compounds of interest are then identified by comparing measured collision cross sections with the measured reference library collision cross sections (with relative error tolerance lower than 2%).

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Section: Introductionmentioning

confidence: 99%

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Goscinny

McCullagh

Far

et al. 2019

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

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“…Hybrid analyzers such as Q‐TOF‐MS allow a simultaneous recording of precursor and fragment ions in all‐ion fragmentation methods, for example, using MS collision energy elevated experiment (MS E ) technology (Waters, Milford, MA, USA) in parallel low collision energy conditions (e.g., 6 eV) for precursor ion acquisition and higher collision energy conditions (a ramp of elevated collision energy of 10–45 eV) for fragment ion acquisition . Nevertheless, these all‐ion‐fragmentation approaches result in highly convoluted MS E spectra, in particular caused by coeluting matrix substances .…”

Section: Introductionmentioning

confidence: 99%

Evaluation and validation of an ion mobility quadrupole time‐of‐flight mass spectrometry pesticide screening approach

Bauer

Kuballa

Rohn

et al. 2018

J of Separation Science

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An ion mobility quadrupole time-of-flight mass spectrometry-based pesticide suspect screening methodology was developed and validated covering 20 plant-derived food matrices deriving from six commodity groups of different complexity according to the actual European Commission document SANTE/11813/2017 applying a QuEChERS sample preparation protocol. The method combines ultra-performance liquid chromatography, traveling wave ion mobility, and quadrupole time-of-flight mass spectrometry. Besides the determination of the physicochemical property collision cross-section and the establishment of a corresponding scientific suspect screening database comprising 280 pesticides for several pesticides, different protomers, sodium adducts, as well as dimers were identified in ion mobility spectrometry traces. Additionally, collision cross-section values were included in the validation requirements regarding chromatography and mass spectrometry for the detection of pesticides. A collision cross-section value window was analyzed within a tolerable error of ±2%. For this cross-matrix validation, screening detection limits were determined at concentration levels of 0.100 mg/kg (84% of the original pesticide scope), 0.010 mg/kg (56%), and 0.001 mg/kg (21%). By application of ion mobility spectrometry, the compound identification was improved due to independence of commodity of concern and concentration levels of analyte molecules, as false assignments are reduced by application of a collision cross-section range.

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“…After data acquisition, the raw data was imported into the TCM database. Then, automated detection and data filtering were performed by the UNIFI and the peaks detected were evaluated against a compound library of TCMs, in which chemical structure, molecular formula, molecular weight, English name and Chinese name in exact mass of several thousand unique compounds are involved (López et al, ). Finally, the identified structures were confirmed automatically by mass fragments.…”

Section: Resultsmentioning

confidence: 99%

Identification of anti‐inflammatory active ingredients from Tumuxiang by ultra‐performance liquid chromatography/quadrupole time‐of‐flight‐MS^E

Gao

Wang

et al. 2018

Biomedical Chromatography

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The dried roots of Inula helenium L. (IH) and Inula racemosa Hook f. (IR) are used commonly as folk medicine as 'tumuxiang' (TMX). The mixing and sharing of IH and IR in clinical use is a universal phenomenon. Modern pharmacological studies confirmed that IH and IR display anti-inflammatory activities. However, the difference in anti-inflammatory pharmacodynamic substances between these two herbs is still unknown. In the present study, the fingerprints of 18 IH and nine IR samples were established using UPLC/QTOF-MS . A dimethylbenzene-induced mouse ear vasodilation model was applied in evaluating the anti-inflammatory properties of all 27 samples. Then, the spectrum-efficacy model between chemical characteristic peaks and anti-inflammatory activities was investigated using principal component regression and partial least squares. Finally, the combination of UNIFI Scientific Information System with a library search of traditional Chinese medicines was employed to automatically characterize the peaks. UNIFI identified a total of 80 chemical components. Among the components, the 53 characteristic peaks showed correlation with anti-inflammatory activities, pointing to phenolic and organic acids as primary anti-inflammatory ingredients of TMX. This approach can efficiently and intelligently facilitate the identification of bioactive components from traditional Chinese medicine.

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Evaluation and validation of an accurate mass screening method for the analysis of pesticides in fruits and vegetables using liquid chromatography–quadrupole-time of flight–mass spectrometry with automated detection

Cited by 72 publications

References 9 publications

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Evaluation and validation of an ion mobility quadrupole time‐of‐flight mass spectrometry pesticide screening approach

Identification of anti‐inflammatory active ingredients from Tumuxiang by ultra‐performance liquid chromatography/quadrupole time‐of‐flight‐MS^E

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Evaluation and validation of an accurate mass screening method for the analysis of pesticides in fruits and vegetables using liquid chromatography–quadrupole-time of flight–mass spectrometry with automated detection

Cited by 72 publications

References 9 publications

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Towards the use of ion mobility mass spectrometry derived collision cross section as a screening approach for unambiguous identification of targeted pesticides in food

Evaluation and validation of an ion mobility quadrupole time‐of‐flight mass spectrometry pesticide screening approach

Identification of anti‐inflammatory active ingredients from Tumuxiang by ultra‐performance liquid chromatography/quadrupole time‐of‐flight‐MSE

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Identification of anti‐inflammatory active ingredients from Tumuxiang by ultra‐performance liquid chromatography/quadrupole time‐of‐flight‐MS^E