Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
Finding relevant chemicals in the vast (known) chemical space is a major challenge for environmental and exposomics studies leveraging nontarget high resolution mass spectrometry (NT-HRMS) methods. Chemical databases now contain hundreds of millions of chemicals, yet many are not relevant. This article details an extensive collaborative, open science effort to provide a dynamic collection of chemicals for environmental, metabolomics, and exposomics research, along with supporting information about their relevance to assist researchers in the interpretation of candidate hits. The PubChemLite for Exposomics collection is compiled from ten annotation categories within PubChem, enhanced with patent, literature and annotation counts, predicted partition coefficient (logP) values, as well as predicted collision cross section (CCS) values using CCSbase. Monthly versions are archived on Zenodo under a CC-BY license, supporting reproducible research, and a new interface has been developed, including historical trends of patent and literature data, for researchers to browse the collection. This article details how PubChemLite can support researchers in environmental and exposomics studies, describes efforts to increase the availability of experimental CCS values, and explores known limitations and potential for future developments. The data and code behind these efforts are openly available. PubChemLite can be browsed at https://pubchemlite.lcsb.uni.lu.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11823450 | PMC |
| http://dx.doi.org/10.1021/acs.estlett.4c01003 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Structure elucidation and antioxidant activity of the radical-induced oxidation products obtained from procyanidins B1 to B4.
Curr Res Food Sci
August 2025
Department of Molecular Food Chemistry and Food Development, Institute of Food and One Health, Leibniz University Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany.
A- and B-type procyanidins (PCs) are widely known for their health-promoting properties, such as antioxidant activity. The limited availability of reference substances represents a major challenge, resulting in a low number of systematic studies on their health benefits. In our study, the optimised 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-induced oxidation of the B-types B1 and B2 was carried out yielding the corresponding A-types A1 (1) and A2 (2), which have an additional ether bridge between C2--C7, whereas oxidation of B3 and B4 produced a six-membered spirocyclic ring system including a spiro-carbon atom at C8t (3-5).
View Article and Find Full Text PDFReduced Peak Myocardial Work Efficiency With Coronary Flow Velocity Reserve Predicts Significant Coronary Artery Stenosis in Chronic Coronary Syndrome.
Echocardiography
September 2025
Department of Ultrasound Medicine, Union Hospital, Tongji Medical College, Huazhong University of Science and Technology, Wuhan, China.
Background: Identification of significant coronary artery stenosis (CAS) in patients with chronic coronary syndromes (CCS) is crucial for clinical management. Myocardial work (MW) is a new noninvasive method reflecting myocardial metabolism and has been applied in myocardial ischemia. We aimed to explore the value of global MW during vasodilator stress echocardiography in detecting significant CAS.
View Article and Find Full Text PDFDevelopment of a Clinical Clerkship Mentor Using Generative AI and Evaluation of Its Effectiveness in a Medical Student Trial Compared to Student Mentors: 2-Part Comparative Study.
JMIR Med Educ
September 2025
Department of Medical Education, Graduate School of Medicine, Chiba University, Chiba, Japan.
Background: At the beginning of their clinical clerkships (CCs), medical students face multiple challenges related to acquiring clinical and communication skills, building professional relationships, and managing psychological stress. While mentoring and structured feedback are known to provide critical support, existing systems may not offer sufficient and timely guidance owing to the faculty's limited availability. Generative artificial intelligence, particularly large language models, offers new opportunities to support medical education by providing context-sensitive responses.
View Article and Find Full Text PDFOptimizing soil fertility and climate resilience: Superiority of organic farming in enhancing carbon sequestration and nitrogen supply.
J Environ Manage
September 2025
Division of Soil Science and Agricultural Chemistry, ICAR-Indian Agricultural Research Institute, New Delhi, India. Electronic address:
The eastern Indo-Gangetic plains with huge natural resources have been projected as the seat of second green revolution in India which could only be possible by agricultural intensification and adoption of environment friendly and sustainable agricultural practices like organic farming (OF), natural farming (NF), and integrated crop management (ICM) practices. However, the effects of these management practices on soil carbon reserves and their lability, nitrogen fractions, crop yield and their potential to climate change mitigation are largely unexplored. Considering this, a field experiment was conducted (since 2020) to evaluate the impacts of NF OF, and ICM practices on depth-wise distribution of carbon and nitrogen fractions, carbon pools, carbon management index, carbon sequestration, and grain yield of rice in an acidic Alfisol under rice-maize system.
View Article and Find Full Text PDFInvasive treatment strategies in the ESC guidelines developed in collaboration with EACTS for the management of chronic coronary syndrome: implications for contemporary clinical practice.
Curr Opin Cardiol
September 2025
Department of Cardiology and Cardiovascular Research, Dedinje Cardiovascular Institute.
Purpose Of Review: To critically appraise the 2024 ESC Guidelines for chronic coronary syndrome (CCS), developed in collaboration with EACTS, emphasizing invasive-treatment recommendations, their underlying rationale and key areas requiring further clarification for clinical implementation.
Recent Findings: The document formally incorporates indications for myocardial revascularization and the criteria for choosing between percutaneous coronary intervention (PCI) and coronary artery bypass grafting (CABG) into the single CCS guideline framework. It calls for Heart-Team decisions whenever CABG and PCI are equally recommended and introduces modality-specific criteria based on anatomical complexity, SYNTAX score, and clinically relevant comorbidities.