Dataset Information

Utilizing Surface Acoustic Wave Nebulization (SAWN) for the Rapid and Sensitive Ambient Ionization Mass Spectrometric Analysis of Organic Explosives.

ABSTRACT: When considering incident investigations and security checks focused on energetic materials, there is an ongoing need for rapid, on-scene chemical identification. Currently applied methods are not capable of meeting all requirements, and hence, portable mass spectrometry is an interesting alternative although many instrumental challenges still exist. To be able to analyze explosives with mass spectrometry outside the traditional laboratory, suitable ambient ionization methods need to be developed. Ideally such methods are also easily implemented in the field requiring limited to no power sources, gas supplies, flow controllers, and heating devices. For this reason, the potential of SAWN (surface acoustic wave nebulization) for the ambient ionization and subsequent mass spectrometric (MS) analysis of organic explosives was investigated in this study. Excellent sensitivity was observed for nitrate-based organic explosives when operating the MS in negative mode. No dominant adduct peaks were observed for the peroxides TATP and HMTD with SAWN-MS in positive mode. The MS spectra indicate extensive fragmentation of the peroxide explosives even under the mild ionization conditions provided by SAWN. The potential of SAWN-MS was demonstrated with the correct identification of nitrate-based organic explosives in pre- and post-explosion case samples in only a fraction of the time and effort required for the regular laboratory analysis. Results show that SAWN-MS can convincingly identify intact organic energetic compounds and mixtures but that sensitivity is not always sufficient to detect traces of explosives in post-explosion residues.

SUBMITTER: Pintabona L

PROVIDER: S-EPMC6914713 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Utilizing Surface Acoustic Wave Nebulization (SAWN) for the Rapid and Sensitive Ambient Ionization Mass Spectrometric Analysis of Organic Explosives.

Pintabona Lauren L Astefanei Alina A Corthals Garry L GL van Asten Arian C AC

Journal of the American Society for Mass Spectrometry 20191028 12

When considering incident investigations and security checks focused on energetic materials, there is an ongoing need for rapid, on-scene chemical identification. Currently applied methods are not capable of meeting all requirements, and hence, portable mass spectrometry is an interesting alternative although many instrumental challenges still exist. To be able to analyze explosives with mass spectrometry outside the traditional laboratory, suitable ambient ionization methods need to be develope ...[more]

PMID: 31659718

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Project description:Touch spray-mass spectrometry (TS-MS) is an ambient ionization technique (ionization of unprocessed samples in the open air) that may find intraoperative applications in quickly identifying the disease state of cancerous tissues and in defining surgical margins. In this study, TS-MS was performed on fresh kidney tissue (?1-5 cm(3)), within 1 h of resection, from 21 human subjects afflicted by renal cell carcinoma (RCC). The preliminary diagnostic value of TS-MS data taken from freshly resected tissue was evaluated. Principal component analysis (PCA) of the negative ion mode (m/z 700-1000) data provided the separation between RCC (16 samples) and healthy renal tissue (13 samples). Linear discriminant analysis (LDA) on the PCA-compressed data estimated sensitivity (true positive rate) and specificity (true negative rate) of 98 and 95 %, respectively, based on histopathological evaluation. The results indicate that TS-MS might provide rapid diagnostic information in spite of the complexity of unprocessed kidney tissue and the presence of interferences such as urine and blood. Desorption electrospray ionization-MS imaging (DESI-MSI) in the negative ionization mode was performed on the tissue specimens after TS-MS analysis as a reference method. The DESI imaging experiments provided phospholipid profiles (m/z 700-1000) that also separated RCC and healthy tissue in the PCA space, with PCA-LDA sensitivity and specificity of 100 and 89 %, respectively. The TS and DESI loading plots indicated that different ions contributed most to the separation of RCC from healthy renal tissue (m/z 794 [PC 34:1 + Cl](-) and 844 [PC 38:4 + Cl](-) for TS vs. m/z 788 [PS 36:1 - H](-) and 810 [PS 38:4 - H](-) for DESI), while m/z 885 ([PI 38:4 - H](-)) was important in both TS and DESI. The prospect, remaining hurdles, and future work required for translating TS-MS into a method of intraoperative tissue diagnosis are discussed. Graphical abstract Touch spray-mass spectrometry used for lipid profiling of fresh human renal cell carcinoma. Left) Photograph of the touch spray probe pointed at the MS inlet. Right) Average mass spectra of healthy renal tissue (blue) and RCC (red).

Project description:BackgroundHemp and marijuana are the two major varieties of Cannabis sativa. While both contain Δ9-tetrahydrocannabinol (THC), the primary psychoactive component of C. sativa, they differ in the amount of THC that they contain. Presently, U.S. federal laws stipulate that C. sativa containing greater than 0.3% THC is classified as marijuana, while plant material that contains less than or equal to 0.3% THC is hemp. Current methods to determine THC content are chromatography-based, which requires extensive sample preparation to render the materials into extracts suitable for sample injection, for complete separation and differentiation of THC from all other analytes present. This can create problems for forensic laboratories due to the increased workload associated with the need to analyze and quantify THC in all C. sativa materials.MethodThe work presented herein combines direct analysis in real time-high-resolution mass spectrometry (DART-HRMS) and advanced chemometrics to differentiate hemp and marijuana plant materials. Samples were obtained from several sources (e.g., commercial vendors, DEA-registered suppliers, and the recreational Cannabis market). DART-HRMS enabled the interrogation of plant materials with no sample pretreatment. Advanced multivariate data analysis approaches, including random forest and principal component analysis (PCA), were used to optimally differentiate these two varieties with a high level of accuracy.ResultsWhen PCA was applied to the hemp and marijuana data, distinct clustering that enabled their differentiation was observed. Furthermore, within the marijuana class, subclusters between recreational and DEA-supplied marijuana samples were observed. A separate investigation using the silhouette width index to determine the optimal number of clusters for the marijuana and hemp data revealed this number to be two. Internal validation of the model using random forest demonstrated an accuracy of 98%, while external validation samples were classified with 100% accuracy.DiscussionThe results show that the developed approach would significantly aid in the analysis and differentiation of C. sativa plant materials prior to launching painstaking confirmatory testing using chromatography. However, to maintain and/or enhance the accuracy of the prediction model and keep it from becoming outdated, it will be necessary to continue to expand it to include mass spectral data representative of emerging hemp and marijuana strains/cultivars.

Dataset Information

Utilizing Surface Acoustic Wave Nebulization (SAWN) for the Rapid and Sensitive Ambient Ionization Mass Spectrometric Analysis of Organic Explosives.

Publications

Utilizing Surface Acoustic Wave Nebulization (SAWN) for the Rapid and Sensitive Ambient Ionization Mass Spectrometric Analysis of Organic Explosives.

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