Attaching importance to the screening and full course management of congenital cytomegalovirus infection / 中华临床感染病杂志

Congenital cytomegalovirus (cCMV) infection is a most common congenital infection, which may seriously affect children’s health. The early diagnosis and timely treatment of cCMV are readily missed due to its concealed symptoms, delayed onset and long disease course, leading to long-term disability of the patients. The current screening method is sensitive, non-invasive, inexpensive and convenient, which can effectively reduce the missed diagnosis of cCMV. This article explains the importance of cCMV screening and full course management, focusing on the screening methods, strategies and current problems, as well as the plans of full course management at different stages.

Research Progress on Machine Learning Assisted Non-Targeted Screening Strategy for Identification of Fentanyl Analogs / 法医学杂志

In recent years, the types and quantities of fentanyl analogs have increased rapidly. It has become a hotspot in the illicit drug control field of how to quickly identify novel fentanyl analogs and to shorten the blank regulatory period. At present, the identification methods of fentanyl analogs that have been developed mostly rely on reference materials to target fentanyl analogs or their metabolites with known chemical structures, but these methods face challenges when analyzing new compounds with unknown structures. In recent years, emerging machine learning technology can quickly and automatically extract valuable features from massive data, which provides inspiration for the non-targeted screening of fentanyl analogs. For example, the wide application of instruments like Raman spectroscopy, nuclear magnetic resonance spectroscopy, high resolution mass spectrometry, and other instruments can maximize the mining of the characteristic data related to fentanyl analogs in samples. Combining this data with an appropriate machine learning model, researchers may create a variety of high-performance non-targeted fentanyl identification methods. This paper reviews the recent research on the application of machine learning assisted non-targeted screening strategy for the identification of fentanyl analogs, and looks forward to the future development trend in this field.

Non-targeted screening of emerging contaminants in drinking water based on high-resolution mass spectrometry / 上海预防医学

ObjectiveTo establish a non-targeted screening method for emerging contaminants in drinking water based on high-resolution mass spectrometry and apply it to actual water samples. MethodsA total of 9 drinking water samples collected from 3 reservoirs in Shanghai were purified and concentrated by HLB solid phase extraction column， then separated and analyzed by liquid chromatography high-resolution mass spectrometer and gas chromatography high⁃resolution mass spectrometer. The acquired data were analyzed by Thermo Tracefinder， Excel and other software combined with mzCloud and NIST databases. The methodology was verified with representative compound standards. Pesticide and perfluorinated compounds were taken as examples to analyze their pollution status. ResultsA non-targeted analysis strategy based on liquid chromatography and gas chromatography tandem high-resolution mass spectrometry was established. The pollution level of 20 kinds of pesticides and 4 kinds of perfluorinated compounds identified in 9 drinking water samples were higher in the Huangpu River than in the Yangtze River estuary. ConclusionThe established non-targeted screening method by high-resolution mass spectrometry can detect potential emerging contaminants in drinking water without relying on the standards， which provides a powerful technical means for water quality monitoring and risk assessment.

The dynamic metabolic profile of Qi-Yu-San-Long decoction in rat urine using UPLC-QTOF-MSE coupled with a post-targeted screening strategy / 药物分析学报

Qi-Yu-San-Long decoction(QYSLD)is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer(NSCLC)for more than 20 years.However,to date,metabolic-related studies on QYSLD have not been performed.In this study,a post-targeted screening strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight full infor-mation tandem mass spectrometry(UPLC-QTOF-MSE)was developed to identify QYSLD-related xeno-biotics in rat urine.The chemical compound database of QYSLD constituents was established from previous research,and metabolites related to these compounds were predicted in combination with their possible metabolic pathways.The metabolites were identified by extracted ion chromatograms using predicted m/z values as well as retention time,excimer ions,and fragmentation behavior.Overall,85 QYSLD-related xenobiotics(20 prototype compounds and 65 metabolites)were characterized from rat urine.The main metabolic reactions and elimination features of QYSLD included oxidation,reduction,decarboxylation,hydrolysis,demethylation,glucuronidation,sulfation,methylation,deglycosylation,acetylation,and associated combination reactions.Of the identified molecules,14 prototype compounds and 58 metabolites were slowly eliminated,thus accumulating in vivo over an extended period,while five prototypes and two metabolites were present in vivo for a short duration.Furthermore,one pro-totype and five metabolites underwent the process of"appearing-disappearing-reappearing"in vivo.Overall,the metabolic profile and characteristics of QYSLD in rat urine were determined,which is useful in elucidating the active components of the decoction in vivo,thus providing the basis for studying its mechanism of action.

Identification of Unknown Toxicants in Food Poisoning by High Resolution Mass Spectrometry-Data Independent Acquisition-Post Targeted Screening Strategy / 分析化学

Based on ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry (UPLC-Q-TOF MS/MS),a post targeted screening strategy using high resolution mass spectrometry under data independent acquisition was established,and successfully applied to screen and identify unknown toxicants in food poisoning patients' vomit and feces.After solvent extraction,the samples were separated and analyzed on a reversed-phase C18column using a gradient elution program of 5 mmol/L ammonium formate and 0.1% formic acid aqueous solution(A) and 0.1% formic acid in acetonitrile solution (B).All-ions MS/MS information of samples was obtained using Q-TOF MS(ESI+) in MSE mode,followed by peak recognition and library searching using the UNIFI Scientific Information System,as a result,suspected toxic compound α-solanine was primarily detected.Furthermore,the related chemicals including hydrolysates and metabolites were identified in both samples based on post-targeted screening strategy,such as α-chaconine,β-chaconine,γ-solanine/chaconine and solanidine.The concentration of α-solanine in both samples was approximately 0.1 mg/kg by one-point calibration method,the total amount of solanine analogues in two samples was about 0.5 mg/kg and 0.6 mg/kg respectively through normalization of peak area.The high resolution mass spectrometry screening strategy established here could provide efficient screening method for rapid detection and identification of toxicants in unknown food poisoning.