在PFAS确定中接近0%的错误阳性率,仅利用MS1数据
David Schiessel1, Olivier Chevallier2, Michael Kummer1
1Innovative Omics Inc., Sarasota, Florida 34235, United States.
Environmental science & technology
|January 30, 2026
概括
这项研究通过非目标液体染色学高分辨率并列质谱学 (LC-HRMS/MS) 分析增强了对和多基物质 (PFAS) 的鉴定. 新的算法提高了公式预测的准确性,使环境样本中未知的PFAS能够更好地检测到.
科学领域:
- 环境化学环境化学
- 分析化学 分析化学
- 质谱测量质量谱测量
背景情况:
- 和多醇基物质 (PFAS) 的分析通常使用向液体染色学高分辨率并列质谱法 (LC-HRMS/MS).
- 有针对性的方法识别不到30%的PFAS,需要非有针对性的策略以更广泛地覆盖.
- 在复杂的环境矩阵中识别未知的PFAS仍然是一个重大挑战.
研究的目的:
- 扩展FluoroMatch Suite软件用于非目标PFAS分析.
- 利用全扫描 (MS1) 数据进行增强的公式预测和考夫曼分析.
- 提高环境样本中PFAS识别的准确性和覆盖范围.
主要方法:
- 开发了一种11步公式预测算法和考夫曼分析,使用基于内核密度的异切断.
- 将MS1数据集成到FluoroMatch套件中,以加强PFAS识别.
- 实现一种新的同源序列投票算法用于公式预测.
主要成果:
- 对AFFF污染的土壤的应用确定了179个PFAS确认的特征.
- 考夫曼分析捕获了94%的确认PFAS,同时删除了96%的非PFAS特征.
- 同源序列投票算法在公式预测中实现了0%的虚假阳性和6%的虚假阴性率.
结论:
- 扩展的FluoroMatch套件与MS1数据利用显著提高非目标PFAS识别能力.
- 新型算法提供高度准确的PFAS配方预测,对于复杂的环境矩阵至关重要.
- 这种方法改善了未知的PFAS的识别,解决了有针对性的方法的局限性.
更多相关视频
10:50Behavioral Determination of Stimulus Pair Discrimination of Auditory Acoustic and Electrical Stimuli Using a Classical Conditioning and Heart-rate Approach
Published on: June 6, 2012
14.9K
08:12Calculating Heart Rate Variability from ECG Data from Youth with Cerebral Palsy During Active Video Game Sessions
Published on: June 5, 2019
20.5K
相关概念视频
03:08Rate-Determining Steps
37.1K
Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
37.1K
01:18False Memories
468
False memories represent a cognitive distortion in which individuals recall events that did not happen, or remember them in an altered form. This phenomenon highlights the brain's constructive nature in processing and recalling memories, emphasizing that memory is not a perfect representation of past events but rather a dynamic reconstruction influenced by various factors.
One primary source of false memories is misattribution, where individuals incorrectly associate external information...
One primary source of false memories is misattribution, where individuals incorrectly associate external information...
468
01:20Determination of Michaelis Constant and Maximum Elimination Rate
471
The Michaelis constant (KM) and the theoretical maximum process rate (Vmax) are vital parameters in the Michaelis-Menten equation, central to many biochemical reactions. They provide essential insights into enzyme kinetics and drug metabolism.
These parameters can be estimated by analyzing plasma concentration data post-drug administration. A notable example of this application is phenytoin, a drug with capacity-limited kinetics. It's recommended that phenytoin should be administered at two...
These parameters can be estimated by analyzing plasma concentration data post-drug administration. A notable example of this application is phenytoin, a drug with capacity-limited kinetics. It's recommended that phenytoin should be administered at two...
471
01:14Model Approaches for Pharmacokinetic Data: Compartment Models
554
Compartmental analysis is a widely adopted approach to characterizing drug pharmacokinetics. It uses compartment models that conceptualize the body as a collection of reversibly communicating compartments, each representing a group of tissues exhibiting similar drug distribution characteristics. The movement rate of the drug between these compartments is typically described by first-order kinetics.
Two primary types of compartment models are recognized: mammillary and catenary. The more...
Two primary types of compartment models are recognized: mammillary and catenary. The more...
554
01:11One-Compartment Open Model: Urinary Excretion Data and Determination of k
625
The one-compartment open model leverages urinary excretion data to estimate renal clearance, which gauges the kidney's capacity to expel a drug. This method offers several benefits, including directly measuring drug elimination and assessing the kidney's contribution to overall drug clearance. However, this approach has limitations. It assumes sole renal excretion of the drug, which is not true for all drugs. Accurate urinary excretion and plasma drug concentration measurement can also...
625
01:15Model Approaches for Pharmacokinetic Data: Physiological Models
274
Physiological models in pharmacokinetics are instrumental in understanding the distribution and elimination of drugs within the body. These models describe the drug concentration within target organs, influenced by factors such as drug uptake, tissue volume, and blood flow. Drug uptake is governed by the partition coefficient, which signifies the drug concentration ratio in tissue to that in the blood. The blood flow rate to a specific tissue is expressed as Qt, and the rate of change in tissue...
274