Evaluation of Direct Analysis in Real Time – High Resolution Mass Spectrometry (DART-HRMS) for WEEE specific substance determination in polymeric samples

Puype, Franky; Ackerman, Luke K.; Samsonek, J.

doi:10.1016/j.chemosphere.2019.05.166

Cited by 16 publications

(16 citation statements)

References 38 publications

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“…The composition estimation results of the high‐intensity ions are summarized in Table , and their typical structures are shown in Figure . The ions detected at high intensity in the DART‐HR mass spectra of the PA66 standard also coincided with those reported previously, and corresponded to the cyclic monomer and dimer. The ions detected in the HR mass spectra of PA6/PA66, PA12, and PA612 standards also corresponded to their cyclic monomer, dimer, and other oligomers.…”

Section: Resultssupporting

confidence: 88%

“…For these reasons, DART‐MS has been widely employed for the analysis of chemicals in various products, as a substitute or screen for liquid or gas chromatographic/MS analyses. For example, DART‐MS has been reported as a detection technique for additives in plastic products, nicotine on clothing, pollutants and microplastics in water, and waste electronics in food containers . Furthermore, in forensic chemistry, DART‐MS applications for drugs, psychotropic natural products, and organic gunshot residues have been also reported.…”

Section: Introductionmentioning

confidence: 99%

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Rapid identification of polyamides using direct analysis in real time mass spectrometry

Abe

Ackerman

Mutsuga

et al. 2020

Rapid Comm Mass Spectrometry

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Rationale Polyamide (PA) is the generic name of polymers synthesized by linking monomers via amide bonds, and various types of PAs with different monomer compositions are known. Distinguishing PA polymers is useful in directing monomer residual testing, product testing, and reverse engineering, but is analytically challenging and cumbersome. To simplify this, we explored the applicability of direct analysis in real time mass spectrometry (DART‐MS) for screening PA polymers. Methods A DART ion source coupled to a quadrupole Orbitrap (high‐resolution (HR) mass spectrometer) was employed for this study. Ten types of PA polymers and four retail samples were evaluated. The DART‐HRMS data for these samples, as well as the DART‐MS/MS (MS2) data for PA6 and PA66, were obtained, and their repeatability was assessed across days/calibrations, operators, and equipments. Results Ions corresponding to the cyclic or linear monomers and oligomers of each PA polymer were detected in each DART‐HR mass spectrum. Although similar DART‐HR mass spectra were obtained for PA6, PA66, and PA6/PA66 (polymer blends of PA6 and PA66), their DART tandem mass spectra were completely different. The analysis was repeatable, and nearly identical DART tandem mass spectra were obtained on different days, by different operators, and with different equipment. This technique was successfully applied to commercially available samples. Conclusions Ten types of PA polymers were distinguished using DART‐HRMS and DART‐MS2, and their identification using these techniques was straightforward as the characteristic ions for each PA polymer were identified and detected. Furthermore, the spectra were obtained rapidly. Therefore, DART‐HRMS can be considered an efficient screening technique for the rapid identification and differentiation of PA polymers.

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Rapid identification of polyamides using direct analysis in real time mass spectrometry

Abe

Ackerman

Mutsuga

et al. 2020

Rapid Comm Mass Spectrometry

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“…% within plastic waste (Guzzonato et al, 2016b;Schlummer et al, 2005). Tetrabromobisphenol A (TBBPA) and Hexabromocyclododecane (HBCD) are amongst its main representatives (Puype et al, 2019). Antimony trioxide (Sb 2 O 3 ) is also often used in synergy with these FRs.…”

Section: Conclusion On Flame Retardantsmentioning

confidence: 99%

“…T laboratory scale, precise identification and quantification of flame retardants can be rather burdensome compared to simple infrared spectra, especially with the need of appropriate extraction (Guzzonato et al, 2016a;Otake et al, 2015;Schlummer et al, 2005;Vilaplana et al, 2008). However, Puype et al (Puype et al, 2019) recently showed that Direct Analysis in Real Time -High Resolution Mass Spectrometry (DART-HRMS) was adequate to rapidly and accurately identify brominated FR at laboratory scale. Another very common additive, carbon black, which is the most common way to color plastic in black or grey, strongly absorbs in NIR (Beigbeder et al, 2013;Huth-Fehre et al, 1995;Serranti et al, 2012), making NIR-HSI unable to sort dark colored plastics.…”

Section: Introductionmentioning

confidence: 99%

Alterations of plastics spectra in MIR and the potential impacts on identification towards recycling

Signoret

Caro-Bretelle

Lopez‐Cuesta

et al. 2020

Resources, Conservation and Recycling

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Plastic recycling is mainly limited by their sorting as their natures, forms and formulation are very numerous and most of them are strongly incompatible, leading to poor mechanical properties. Several industrial sorting technologies exist, and others are in development. However, each of them has drawbacks. Especially, NIR-HSI (Near-Infrared Hyperspectral Imagery) is limited by the use of carbon black, mainly as a pigment and UV agent in the case of thermoplastics. MIR-HSI (Mid-Infrared) could be a suitable and viable alternative to resolve this issue. Hence, this work, based on laboratory FTIR-ATR (Fourier-Transform Infrared Attenuated Total Reflection), focuses on possible sources of spectral alteration, which could impair identification of usual polymers using industrial MIR-HSI. It aims to help simple and rapid laboratory characterization and give tools to avoid misidentification or enable specific segregation during industrial sorting. First, acquisition parameters were degraded to simulate those imposed by industrial conditions: short acquisition time, diminished resolution and blank defaults. Then, impact on formulations of usual WEEE (Waste of Electric and Electrical Equipment) plastics were evaluated, with PE, PP, ABS and HIPS as matrices, and carbon black (at different concentrations), calcite, talc, titanium oxide and some flame retardants as additives. Several patterns found in homemade standard samples were recognized within a stock of about one hundred of real waste samples.

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“…Previous studies have shown that direct analysis in real time–high-resolution mass spectrometry (DART-HRMS), with minimal if any sample preparation required, reveals within a single analysis of the bulk material a range of detected molecules extending across the dielectric constant spectrum. − Furthermore, it has been shown that when analyzed by DART-HRMS, plants exhibit species-specific chemical signatures that can be utilized to predict the identities of species within a given genus, using advanced statistical analysis tools. ,− These findings imply the possibility that the application of machine learning tools to a library of DART-HRMS-derived species-specific chemical signatures might provide a mechanism to predict the species identity of plant material unknowns with a statistical level of certainty. Furthermore, this same instrumental technique can be used to quantify the psychoactive molecules present. − In principle, it could provide a more universal approach for the identification of new psychoactive materials, rather than relying on current conventional methods, which require nuanced method development that is also time- and resource-intensive.…”

Section: Introductionmentioning

confidence: 99%

Introducing “DoPP”: A Graphical User-Friendly Application for the Rapid Species Identification of Psychoactive Plant Materials and Quantification of Psychoactive Small Molecules Using DART-MS Data

et al. 2022

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The widespread abuse of “legal high” psychoactive plants continues to be of global concern because of their negative impacts on public health and safety. In forensic science, a major challenge in controlling these substances is the paucity of methods to rapidly identify them. We report the development of the Database of Psychoactive Plants (DoPP), a new user-friendly tool featuring an architecture for the identification of plant unknowns, and the necessary regression statistics for the development and validation of psychoactive compound quantification. The application relies on the knowledge that terrestrial plants exhibit species-specific chemical signatures that can be revealed by direct analysis in real timehigh-resolution mass spectrometry (DART-HRMS). Subsequent automated machine learning processing of libraries of these spectra enables rapid discrimination and species identification. The chemical signature database includes 57 available plant species. The rapid acquisition of mass spectra and the ability to sample the materials in their native form enabled the generation of the vast amounts of spectral replicates required for database construction. For the identification of sample unknowns, a data analysis workflow was developed and implemented using the DoPP tool. It utilizes a hierarchical classification tree that integrates three machine learning methods, namely, random forest, k-nearest neighbors, and support vector machine, all of which were fused using posterior probabilities. The results show accuracies of 98 and 99% for 10-fold cross-validation and external validation, respectively, which make the classification model suitable for identity prediction of real samples.

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Evaluation of Direct Analysis in Real Time – High Resolution Mass Spectrometry (DART-HRMS) for WEEE specific substance determination in polymeric samples

Cited by 16 publications

References 38 publications

Rapid identification of polyamides using direct analysis in real time mass spectrometry

Rapid identification of polyamides using direct analysis in real time mass spectrometry

Alterations of plastics spectra in MIR and the potential impacts on identification towards recycling

Introducing “DoPP”: A Graphical User-Friendly Application for the Rapid Species Identification of Psychoactive Plant Materials and Quantification of Psychoactive Small Molecules Using DART-MS Data

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