Large-Scale Implementation and Flaw Investigation of Human Serum Suspect Screening Analysis for Industrial Chemicals.
Large-Scale Implementation and Flaw Investigation of Human Serum Suspect Screening Analysis for Industrial Chemicals.
复制标题
工业化学品人血清可疑筛查分析的大规模实施和缺陷调查。
DOI：
10.1021/jasms.1c00135
复制
发表时间：
2021-09-01
影响因子：
3.2
通讯作者：
Woodruff TJ
中科院分区：
文献类型：
--
作者：
Jiang T;Wang M;Wang A;Abrahamsson D;Kuang W;Morello-Frosch R;Park JS;Woodruff TJ
非靶向分析（NTA），包括可疑筛选分析（SSA）和未知化合物分析，由于其鉴定感兴趣的新化合物的能力，在各个领域得到越来越多的欢迎。NTA SSA目前面临的主要挑战是：1）大规模识别和确认可疑化学品需要巨大的努力和资源; 2）可疑化学品在识别和确认过程中通常显示出较低的匹配率。为了缩小这些挑战与NTA SSA方法在生物监测领域的顺利实施之间的差距，我们提出了一个全面的SSA工作流程，用于大规模筛选，识别和确认可能对孕妇和新生儿造成不良健康影响的工业化学品。该工作流程是在一项研究中建立的，该研究采用了在旧金山弗朗西斯科湾区分娩时收集的30对母体和脐带血清样本。通过分析LC-HRMS和MS/MS数据，并结合在线MS/MS谱库、在线计算机碎片化工具和EPA CompTox化学品仪表板等资源，我们确认了17种化学品的身份，其中包括邻苯二甲酸单乙基己酯、4-硝基苯酚、十三烷二酸和十八烷二酸由于可能的毒性和它们在工业生产中的大量使用而特别令人感兴趣。与SSA领域的其他先前研究类似，可疑化合物显示出相对较低的MS/MS鉴定率（16%）和标准确认率（8%）。因此，我们还调查了假阳性特征和无法识别的可疑特征的来源，以及在确认过程中遇到的技术障碍，这将有助于更好地理解低确认率的缺陷，并鼓励获得更有效的工具来解决NTA SSA中的这个问题。该TOC显示了从样品制备到特征确认的可疑物筛选分析的简化过程。在这个过程中，随着实验证据的增加，更少数量的特征将增加识别置信度。
Non-targeted analysis (NTA), including both suspect screening analysis (SSA) and unknown compound analysis, has gained increasing popularity in various fields for its capability in identifying new compounds of interests. Current major challenges for NTA SSA are that 1) tremendous effort and resources are needed for large-scale identification and confirmation of suspect chemicals; and 2) suspect chemicals generally show low matching rates during identification and confirmation processes. To narrow the gap between these challenges and smooth implementation of NTA SSA methodology in the biomonitoring field, we present a thorough SSA workflow for the large-scale screen, identification and confirmation of industrial chemicals that may pose adverse health effects in pregnant women and newborns. The workflow was established in a study of 30 paired maternal and umbilical cord serum samples collected at delivery in San Francisco Bay area. By analyzing LC-HRMS and MS/MS data, together with the assistance of a combination of resources including online MS/MS spectra libraries, online in-silico fragmentation tools and the EPA CompTox Chemicals Dashboard, we confirmed the identities of 17 chemicals, among which monoethylhexyl phthalate, 4-nitrophenol, tridecanedioic acid and octadecanedioic acid are especially interesting due to possible toxicities and their high-volume use in industrial manufacturing. Similar to other previous studies in the SSA field, the suspect compounds show relatively low MS/MS identification (16%) and standard confirmation (8%) rates. Therefore, we also investigated origins of false positives features and unidentifiable suspected features, as well as technical obstacles encountered during the confirmation process, which would promote a better understanding of the flaw of low confirmation rate and encourage gaining more effective tools for tackling this issue in NTA SSA. This TOC shows the simplified process of suspect screening analysis from sample preparation to feature confirmation. In this process, as the experiment evidence increases, a smaller number of features will have increased identification confidence.
登录
查看更多内容
影响因子：
11.8
作者：
Andra SS;Austin C;Patel D;Dolios G;Awawda M;Arora M
通讯作者：
Arora M
影响因子：
8.6
作者：
Blaženović I;Kind T;Torbašinović H;Obrenović S;Mehta SS;Tsugawa H;Wermuth T;Schauer N;Jahn M;Biedendieck R;Jahn D;Fiehn O
通讯作者：
Fiehn O
影响因子：
9.5
作者：
Nguyen DH;Nguyen CH;Mamitsuka H
通讯作者：
Mamitsuka H
影响因子：
3.6
作者：
ROCCHICCIOLI, F;AUBOURG, P;BOUGNERES, PF
通讯作者：
BOUGNERES, PF
影响因子：
5.1
作者：
TONSGARD, JH
通讯作者：
TONSGARD, JH