scholarly journals Identifying Fentanyl with Mass Spectral Libraries

2021 ◽  
Author(s):  
Anthony J. Kearsley ◽  
Arun Moorthy
Keyword(s):  
Law Enforcement ◽  
Similarity Measures ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral ◽  
Fentanyl Analogs ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

<div> <div> <div> <p>Synthesis, distribution and abuse of fentanyl, a synthetic opioid, has led to a critical worldwide epidemic. Mass spectral library searching for opioids remains unresolved despite being central to law-enforcement involving identification, monitoring and prosecution of opioid related crimes. In this article, two model problems are presented to illustrate difficulties associated with fentanyl identification. A collection of both currently-employed similarity measures and intuitive measures of dissimilarity are employed to simulate identifying fentanyl analogs with mass spectral library searching. </p> </div> </div> </div>

scholarly journals Identifying Fentanyl with Mass Spectral Libraries

2021 ◽  
Author(s):  
Anthony J. Kearsley ◽  
Arun Moorthy
Keyword(s):  
Law Enforcement ◽  
Similarity Measures ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral ◽  
Fentanyl Analogs ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

<div> <div> <div> <p>Synthesis, distribution and abuse of fentanyl, a synthetic opioid, has led to a critical worldwide epidemic. Mass spectral library searching for opioids remains unresolved despite being central to law-enforcement involving identification, monitoring and prosecution of opioid related crimes. In this article, two model problems are presented to illustrate difficulties associated with fentanyl identification. A collection of both currently-employed similarity measures and intuitive measures of dissimilarity are employed to simulate identifying fentanyl analogs with mass spectral library searching. </p> </div> </div> </div>

scholarly journals N-Linked Glycopeptide Identification Based on Open Mass Spectral Library Search

2018 ◽  
Vol 2018 ◽  
pp. 1-11 ◽  
Author(s):  
Zhiwu An ◽  
Qingbo Shu ◽  
Hao Lv ◽  
Lian Shu ◽  
Jifeng Wang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Human Cancer ◽  
Cancer Cell Line ◽  
Peptide Identification ◽  
High Energy ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Data Set ◽  
Library Search ◽  
Mass Spectral

Confident characterization of intact glycopeptides is a challenging task in mass spectrometry-based glycoproteomics due to microheterogeneity of glycosylation, complexity of glycans, and insufficient fragmentation of peptide bones. Open mass spectral library search is a promising computational approach to peptide identification, but its potential in the identification of glycopeptides has not been fully explored. Here we present pMatchGlyco, a new spectral library search tool for intact N-linked glycopeptide identification using high-energy collisional dissociation (HCD) tandem mass spectrometry (MS/MS) data. In pMatchGlyco, (1) MS/MS spectra of deglycopeptides are used to create spectral library, (2) MS/MS spectra of glycopeptides are matched to the spectra in library in an open (precursor tolerant) manner and the glycans are inferred, and (3) a false discovery rate is estimated for top-scored matches above a threshold. The efficiency and reliability of pMatchGlyco were demonstrated on a data set of mixture sample of six standard glycoproteins and a complex glycoprotein data set generated from human cancer cell line OVCAR3.

scholarly journals Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS

2004 ◽  
Vol 56 (410) ◽  
pp. 219-243 ◽  
Author(s):  
John M. Halket ◽  
Daniel Waterman ◽  
Anna M. Przyborowska ◽  
Raj K. P. Patel ◽  
Paul D. Fraser ◽  
...  
Keyword(s):  
Metabolic Profiling ◽  
Chemical Derivatization ◽  
Mass Spectral ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

scholarly journals Creating a Reliable Mass Spectral–Retention Time Library for All Ion Fragmentation-Based Metabolomics

Metabolites ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 251 ◽  
Author(s):  
Ipputa Tada ◽  
Hiroshi Tsugawa ◽  
Isabel Meister ◽  
Pei Zhang ◽  
Rie Shu ◽  
...  
Keyword(s):  
Retention Time ◽  
Metabolite Identification ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
Ion Fragmentation ◽  
Metabolomics Study ◽  
Construction Strategy

Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupled to mass spectrometry (LC–MS) methods across laboratories. Here, we illustrate how the combination of MS2 spectra, accurate mass, and retention time can improve the confidence of annotation and provide techniques to create a reliable library for all ion fragmentation (AIF) data with a focus on the characterization of the retention time. The resulting spectral library incorporates information on adducts and in-source fragmentation in AIF data, while noise peaks are effectively minimized through multiple deconvolution processes. We also report the development of the Mass Spectral LIbrary MAnager (MS-LIMA) tool to accelerate library sharing and transfer across laboratories. This library construction strategy improves the confidence in annotation for AIF data in LC–MS-based metabolomics and will facilitate the sharing of retention time and mass spectral data in the metabolomics community.

scholarly journals Screening of halogenated phenolic compounds in plasma and serum from marine wildlife

2019 ◽  
Vol 17 (4) ◽  
pp. 2177-2184
Author(s):  
D. Lindqvist
Keyword(s):  
Phenolic Compounds ◽  
Monitoring Data ◽  
Ionization Mass ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral ◽  
Metabolic Systems ◽  
Selective Ion Monitoring ◽  
The Impact ◽  
Marine Wildlife

AbstractThe growing knowledge of the impact of halogenated phenolic compounds on hormonal and metabolic systems has led to an increased interest in the exposure and potential effects of these compounds in wildlife. In the present study, a screening procedure was developed to detect and quantify halogenated phenolic compounds in serum and plasma from marine wildlife. A mass spectral library containing selective ion monitoring data was created using gas chromatography electron capture negative ionization mass spectrometry. The selective ion monitoring data in the library were accompanied with retention indices to increase the specificity of each entry in the library. The library together with the developed extraction procedure and optimized instrumental settings can be used for the detection of 52 different halogenated phenolic compounds of environmental concern, including 23 hydroxylated polychlorinated biphenyls and 24 hydroxylated polybrominated diphenyl ethers. The instrument limit of detection for the compounds included in the library ranged from 30 to 320 fg/injection, with a median detection limit of 90 fg/injection. The average recovery of 11 different halogenated phenolic compounds, from four species of marine wildlife, was 66 ± 14%. A full-scan mass spectral library was also created containing an additional seven compounds. Gray seals, long-tailed ducks, and two species of fish from the Baltic Sea were screened for halogenated phenolic compounds using the developed procedure. A total of 33 compounds included in the library were detected and quantified.

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