亲爱的研友该休息了!由于当前在线用户较少,发布求助请尽量完整的填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!身体可是革命的本钱,早点休息,好梦!

An actionable annotation scoring framework for gas chromatography-high-resolution mass spectrometry

暴露的 代谢组学 化学 质谱法 化学电离 注释 色谱法 计算机科学 电离 人工智能 生物 遗传学 离子 有机化学
作者
Jeremy P. Koelmel,Hongyu Xie,Elliott J. Price,Elizabeth H. B. Lin,Katherine E. Manz,Paul Stelben,Matthew F. Paige,Stefano Papazian,Joseph O. Okeme,Dean P. Jones,Dinesh Kumar Barupal,John A. Bowden,Pawel Rostkowski,Kurt D. Pennell,Vladimir Nikiforov,Thanh Wang,Ki-Hyun Kim,Yunjia Lai,Gary W. Miller,Douglas G. Walker,Jonathan W. Martin,Krystal J. Godri Pollitt
出处
期刊:Exposome [Oxford University Press]
卷期号:2 (1) 被引量:1
标识
DOI:10.1093/exposome/osac007
摘要

Abstract Omics-based technologies have enabled comprehensive characterization of our exposure to environmental chemicals (chemical exposome) as well as assessment of the corresponding biological responses at the molecular level (eg, metabolome, lipidome, proteome, and genome). By systematically measuring personal exposures and linking these stimuli to biological perturbations, researchers can determine specific chemical exposures of concern, identify mechanisms and biomarkers of toxicity, and design interventions to reduce exposures. However, further advancement of metabolomics and exposomics approaches is limited by a lack of standardization and approaches for assigning confidence to chemical annotations. While a wealth of chemical data is generated by gas chromatography high-resolution mass spectrometry (GC-HRMS), incorporating GC-HRMS data into an annotation framework and communicating confidence in these assignments is challenging. It is essential to be able to compare chemical data for exposomics studies across platforms to build upon prior knowledge and advance the technology. Here, we discuss the major pieces of evidence provided by common GC-HRMS workflows, including retention time and retention index, electron ionization, positive chemical ionization, electron capture negative ionization, and atmospheric pressure chemical ionization spectral matching, molecular ion, accurate mass, isotopic patterns, database occurrence, and occurrence in blanks. We then provide a qualitative framework for incorporating these various lines of evidence for communicating confidence in GC-HRMS data by adapting the Schymanski scoring schema developed for reporting confidence levels by liquid chromatography HRMS (LC-HRMS). Validation of our framework is presented using standards spiked in plasma, and confident annotations in outdoor and indoor air samples, showing a false-positive rate of 12% for suspect screening for chemical identifications assigned as Level 2 (when structurally similar isomers are not considered false positives). This framework is easily adaptable to various workflows and provides a concise means to communicate confidence in annotations. Further validation, refinements, and adoption of this framework will ideally lead to harmonization across the field, helping to improve the quality and interpretability of compound annotations obtained in GC-HRMS.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
大幅提高文件上传限制,最高150M (2024-4-1)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
13秒前
喵总发布了新的文献求助10
18秒前
20秒前
SOLOMON应助科研通管家采纳,获得10
23秒前
彩色莞完成签到 ,获得积分10
1分钟前
喵总发布了新的文献求助10
1分钟前
葛力完成签到,获得积分10
2分钟前
大小可爱完成签到,获得积分10
2分钟前
2分钟前
张XX给张XX的求助进行了留言
2分钟前
w1x2123完成签到,获得积分10
2分钟前
3分钟前
张XX发布了新的文献求助10
3分钟前
3分钟前
?......完成签到,获得积分10
3分钟前
4分钟前
斯文败类应助科研通管家采纳,获得10
4分钟前
Chief完成签到,获得积分10
4分钟前
4分钟前
fev123完成签到,获得积分10
4分钟前
小艳完成签到,获得积分10
5分钟前
灵巧寄风完成签到 ,获得积分10
5分钟前
辉生完成签到,获得积分10
5分钟前
Zhou关注了科研通微信公众号
5分钟前
5分钟前
吱吱草莓派完成签到 ,获得积分10
5分钟前
赘婿应助zekunshen采纳,获得30
6分钟前
6分钟前
zekunshen发布了新的文献求助30
6分钟前
完美世界应助科研通管家采纳,获得10
6分钟前
zekunshen完成签到,获得积分10
6分钟前
思源应助JazzWon采纳,获得10
6分钟前
6分钟前
7分钟前
我的小名叫雷锋完成签到 ,获得积分10
7分钟前
8分钟前
HGalong应助科研通管家采纳,获得10
8分钟前
8分钟前
丘比特应助ygl0217采纳,获得10
8分钟前
张之昂完成签到 ,获得积分10
8分钟前
高分求助中
Manual of Clinical Microbiology, 4 Volume Set (ASM Books) 13th Edition 1000
Sport in der Antike 800
De arte gymnastica. The art of gymnastics 600
Berns Ziesemer - Maos deutscher Topagent: Wie China die Bundesrepublik eroberte 500
Stephen R. Mackinnon - Chen Hansheng: China’s Last Romantic Revolutionary (2023) 500
Sport in der Antike Hardcover – March 1, 2015 500
Psychological Warfare Operations at Lower Echelons in the Eighth Army, July 1952 – July 1953 400
热门求助领域 (近24小时)
化学 材料科学 医学 生物 有机化学 工程类 生物化学 纳米技术 物理 内科学 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 电极 光电子学 量子力学
热门帖子
关注 科研通微信公众号,转发送积分 2424706
求助须知:如何正确求助?哪些是违规求助? 2112393
关于积分的说明 5350390
捐赠科研通 1839964
什么是DOI,文献DOI怎么找? 915890
版权声明 561327
科研通“疑难数据库(出版商)”最低求助积分说明 489899