AI Article Synopsis
- PFASs, or per and polyfluoroalkyl substances, are significant organic pollutants commonly used in various industries, but they’re difficult to analyze due to a lack of reference standards.
- High-resolution mass spectrometry (HRMS) is the main tool used to determine the chemical structure of these substances, but existing databases for PFAS compounds and their mass spectra are limited.
- A new method has been developed to create a comprehensive PFAS molecular database and a computational mass spectral library, which enhances the identification of PFASs in environmental studies by using HRMS for suspect and nontarget screening.
Article Abstract
Per and polyfluoroalkyl substances (PFASs) are an important class of organic pollutants. Many diverse PFASs are used in commerce and most are not amenable to conventional targeted chemical analysis due to lack of reference standards. Therefore, methods for elucidating the chemical structure of previously unreported or unexpected PFASs in the environment rely extensively on high-resolution mass spectrometry (HRMS). High-throughput structure identification by HRMS is hindered by a lack of PFAS molecular databases and tandem mass spectral libraries. Here, we report a new approach for generating an environmentally relevant PFAS molecular database constructed from curated structure lists and biotic/abiotic predicted transformation products. Further, we have generated a predicted tandem mass spectral library using computational mass spectrometry tools. Results demonstrate the utility of the generated database and approach for identifying PFASs in HRMS-enabled suspect- and nontarget screening studies.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8011993 | PMC |
| http://dx.doi.org/10.1021/acs.analchem.0c04109 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Long-term effects of petroleum mulch on concentration, health, and ecological risks of polycyclic aromatic hydrocarbons in sand dune soils of Khuzestan province, Iran.
Environ Sci Pollut Res Int
December 2024
Department of Plant and Environmental Sciences, University of Copenhagen, Thorvaldsensvej 40, 1871, Frederiksberg C, Denmark.
Environmental consequences of petroleum mulch application are crucial in regions prone to wind erosion and desertification. This study aimed to assess the long-term effects of petroleum mulching on soil polycyclic aromatic hydrocarbon (PAH) concentrations and the associated human and ecological risk indices. These indices include incremental lifetime cancer risk (ILCR), hazard index (HI), toxic equivalent concentration (TEQ), toxic unit (TU), and risk quotient (RQ) in soil samples from Khuzestan province, Iran.
View Article and Find Full Text PDFArginine depletion-induced autophagy and metabolic dysregulation are involved in the disease severity of hand, foot, and mouth disease.
Virulence
December 2025
Department of Epidemiology, College of Public Health, Zhengzhou University, Zhengzhou, Henan, China.
Amino acid metabolism provides significant insight into the development and prevention of many viral diseases. Therefore, the present study aimed to compare the amino acid profiles of hand, foot, and mouth disease (HFMD) patients with those of healthy individuals and to further reveal the molecular mechanisms of HFMD severity. Using UPLC-MS/MS, we determined the plasma amino acid expression profiles of pediatric patients with HFMD (mild, = 42; severe, = 43) and healthy controls ( = 25).
View Article and Find Full Text PDFIntegrating UPLC-MS/MS Bioinformatics and In Vivo Experiments Validation to Elucidate the Mechanism of Wenzi Jiedu Decoction in Suppressing Colorectal Cancer.
Phytochem Anal
December 2024
Institute of Oncology, the First Clinical Medical College, Jiangsu Collaborative Innovation Center of Traditional Chinese Medicine Prevention and Treatment of Tumor, Nanjing University of Chinese Medicine, Nanjing, Jiangsu, China.
Objectives: We used ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS), bioinformatics, and in vivo experiments to study the anti-colorectal cancer (CRC) effects of Wenzi Jiedu Decoction (WJD).
Methods: Detected the main components of WJD by UPLC-MS/MS. Obtained WJD targets and CRC targets through the open source database.
UPLC-Q-TOF-MS With Chemometrics Approach Analysis of Nonvolatile Compounds for Medicinal Citrus reticulata With Cultivar and Areas Variations.
Phytochem Anal
December 2024
School of Pharmacy, Anhui University of Chinese Medicine, Hefei, China.
Introduction: Citri Reticulatae Pericarpium (CRP), also known as Chenpi in Chinese, is the dry mature peel of Citrus reticulata Blanco or its cultivated varieties. CRP as the health-care food and dietary supplement has been widely used in various diseases. The quality of CRP can be affected by various factors, which are closely related to the metabolite composition of CRP.
View Article and Find Full Text PDFTherapeutic effect of novel drug candidate, PRG-N-01, on NF2 syndrome-related tumor.
Neuro Oncol
December 2024
Department of Molecular Biology, College of Natural Science, Pusan National University, Busan, Republic of Korea.
Background: NF2-related schwannomatosis (NF2-SWN) is associated with multiple benign tumors in the nervous system. NF2-SWN, caused by mutations in the NF2 gene, has developed into intracranial and spinal schwannomas. Because of the high surgical risk and frequent recurrence of multiple tumors, targeted therapy is necessary.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!