https://eutils.ncbi.nlm.nih.gov/entrez/eutils/efetch.fcgi?db=pubmed&id=39043119&retmode=xml&tool=Litmetric&email=readroberts32@gmail.com&api_key=61f08fa0b96a73de8c900d749fcb997acc09<?xml version="1.0" ?>
<!DOCTYPE PubmedArticleSet PUBLIC "-//NLM//DTD PubMedArticle, 1st January 2024//EN" "https://dtd.nlm.nih.gov/ncbi/pubmed/out/pubmed_240101.dtd">
<PubmedArticleSet>
<PubmedArticle><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">39043119</PMID><DateRevised><Year>2024</Year><Month>08</Month><Day>07</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1879-1123</ISSN><JournalIssue CitedMedium="Internet"><Volume>35</Volume><Issue>8</Issue><PubDate><Year>2024</Year><Month>Aug</Month><Day>07</Day></PubDate></JournalIssue><Title>Journal of the American Society for Mass Spectrometry</Title><ISOAbbreviation>J Am Soc Mass Spectrom</ISOAbbreviation></Journal><ArticleTitle>Monitoring Epoxidized Soybean Oil Degradation Using Liquid Chromatography-Mass Spectrometry and <i>In Silico</i> Spectral Libraries.</ArticleTitle><Pagination><StartPage>1940</StartPage><EndPage>1949</EndPage><MedlinePgn>1940-1949</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jasms.4c00212</ELocationID><Abstract><AbstractText>Epoxidized soybean oil (ESO) is routinely used as a bioderived plasticizer and stabilizer in polyvinyl chloride (PVC), as it prolongs material integrity during dehydrochlorination. During this process, the epoxide moieties of ESO are progressively converted to chlorohydrins, which amplify ESO's inherent structural complexity. Past characterization efforts utilized separation-mass spectrometry (MS) analysis of the hydrolyzed acyl chains to simplify the complexity. However, this approach significantly increases the complexity of sample preparation and cannot directly monitor the chlorination of individual ESO species during aging. Here, we present a comprehensive LC-MS/MS data acquisition and <i>in silico</i> spectral library identification workflow optimized for intact ESO byproduct analysis. Detailed MS/MS fragmentation rules derived from synthesized standards were coupled with improved fragment ion intensity modeling capabilities to generate a high-fidelity spectral library for rapid ESO byproduct identification. Identification confidence was further bolstered by using retention time modeling to filter spurious MS/MS matches. Finally, we paired this informatic approach with an optimized extraction procedure and reversed-phase separation to generate a detailed timeline of more than 400 ESO species and byproducts during PVC thermal aging. These developments significantly improve our ability to detect, characterize, and understand ESO degradation in complex PVC formulations with new levels of molecular resolution.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Hutchins</LastName><ForeName>Paul D</ForeName><Initials>PD</Initials><Identifier Source="ORCID">0000-0002-6683-5735</Identifier><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Saez Cabezas</LastName><ForeName>Camila A</ForeName><Initials>CA</Initials><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Enokida</LastName><ForeName>Joshua S</ForeName><Initials>JS</Initials><AffiliationInfo><Affiliation>Packaging &amp; Specialty Plastics, The Dow Chemical Company, 230 Abner Jackson Pkwy, Lake Jackson, Texas 77566, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Hu</LastName><ForeName>Yushan</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Packaging &amp; Specialty Plastics, The Dow Chemical Company, 230 Abner Jackson Pkwy, Lake Jackson, Texas 77566, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Lai</LastName><ForeName>Yuming</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Mazure</LastName><ForeName>Victoria</ForeName><Initials>V</Initials><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Martin</LastName><ForeName>Marie</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Setula</LastName><ForeName>Kelly</ForeName><Initials>K</Initials><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Stutzman</LastName><ForeName>John R</ForeName><Initials>JR</Initials><Identifier Source="ORCID">0000-0002-6223-8239</Identifier><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Wade</LastName><ForeName>James H</ForeName><Initials>JH</Initials><Identifier Source="ORCID">0000-0002-9740-1905</Identifier><AffiliationInfo><Affiliation>Analytical Science, Core R&amp;D, The Dow Chemical Company, Midland, Michigan 48667, United States.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2024</Year><Month>07</Month><Day>23</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Am Soc Mass Spectrom</MedlineTA><NlmUniqueID>9010412</NlmUniqueID><ISSNLinking>1044-0305</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="medline"><Year>2024</Year><Month>7</Month><Day>24</Day><Hour>0</Hour><Minute>43</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2024</Year><Month>7</Month><Day>24</Day><Hour>0</Hour><Minute>42</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2024</Year><Month>7</Month><Day>23</Day><Hour>18</Hour><Minute>12</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">39043119</ArticleId><ArticleId IdType="doi">10.1021/jasms.4c00212</ArticleId></ArticleIdList></PubmedData></PubmedArticle></PubmedArticleSet>