Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis

Milman, Boris L.; Ostrovidova, E. V.; Zhurkovich, I. K.

doi:10.1134/s1061934821130086

Cited by 3 publications

(2 citation statements)

References 17 publications

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“…10−12 Large compound libraries such as ChemSpider and Pubchem can be used for structure inputs of compounds. 13 Several in silico MS/ MS fragmentation algorithms (MassFrontier (HighChem), MS-Fragmenter (ACD/Laboratories), and Molecular Structure Correlator (Agilent)) have been available. 14−16 These MS fragmentation algorithms are capable of generating a list of potential fragment ions over the proposed structure for a particular unknown compound using different fragmentation mechanisms in the software.…”

Section: ■ Introductionmentioning

confidence: 99%

“…MS/MS fragment ion spectra data generated from collision-induced dissociation, CID, or high energy C-trap dissociation, HCD, can be used to support precursor mass identification by providing MS fragment information, which can be used to reveal structure information through manual expert data interpretation and automatic library MS/MS spectra matching. In silico MS/MS spectra (computational mass spectrometry) has been a rising trend in E&L studies to supplement the limited availability of reference MS/MS spectra, and it has been widely used in metabolomics, environmental, and food safety studies to identify the unknown features. − Large compound libraries such as ChemSpider and Pubchem can be used for structure inputs of compounds . Several in silico MS/MS fragmentation algorithms (MassFrontier (HighChem), MS-Fragmenter (ACD/Laboratories), and Molecular Structure Correlator (Agilent)) have been available. − These MS fragmentation algorithms are capable of generating a list of potential fragment ions over the proposed structure for a particular unknown compound using different fragmentation mechanisms in the software.…”

Section: Introductionmentioning

confidence: 99%

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A Chemical Characterization Workflow for Nontargeted Analysis of Complex Extracts from Polymer Based Medical Device Using High Resolution LC/MS

Kiley

Kullar

et al. 2023

ACS Biomater. Sci. Eng.

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The chemical characterization of extractables and leachables (E&Ls) is an important aspect of biosafety and biocompatibility assessment in medical device industry. The advent of the body-contact use of medical devices in patient treatment has introduced a potential source for extractables and leachables as these medical devices are comprised of various polymeric materials. Several industry working groups, the FDA and USP, have recognized the guidance for chemical characterizations and nontargeted analysis of medical device extracts, such as ISO 10993–18:2020. The MS application of nontargeted analysis has played a critical role in understanding the E&Ls from medical device extracts. However, there have been very few reports about the MS based workflow with nontargeted analysis for medical device extracts and there is little guidance about the exact methodologies which should be used, even though there is an urgent need for a clearly defined process for the identification of medical device extracts. In this study, we demonstrated an analytical LC/MS (liquid chromatography/mass spectrometry) workflow using high resolution Exploris120 Orbitrap instrument for data acquisition and Compound Discoverer 3.3 intelligent software for data processing to profile the polymer related E&Ls from a balloon dilation catheter device extracted with 40% ethanol. An E&L ID workflow combining LC separation, data-informed MS acquisition strategy, MS information mining (including adduct ions, MS information from both electrospray ionization (ESI) (+) and ESI (−), in-source fragmentation, common fragment ions (CFIs), common neutral losses (CNLs), and in silico MS simulation was described with intelligent software processing and manual data interpretation. The workflow developed in this study was proven to be effective to provide a comprehensive profile of polymer related degradation products, polymer impurities and additives including surfactants, UV curing agent, antioxidants, and plasticizers for the device analyzed. The classification of E&L compounds using CFIs and CNLs was very effective to facilitate the identification of polymer related impurities and extract the polymer related impurities with common structures in a large data result set.

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Section: ■ Introductionmentioning

confidence: 99%