Implementation of Chemometric Tools To Improve Data Mining and Prioritization in LC-HRMS for Nontarget Screening of Organic Micropollutants in Complex Water Matrixes was written by Hohrenk, Lotta L.;Vosough, Maryam;Schmidt, Torsten C.. And the article was included in Analytical Chemistry (Washington, DC, United States) in 2019.COA of Formula: C13H24N2O This article mentions the following:
One of the most critical steps in nontarget screening of organic micropollutants (OMP) in complex environmental samples is handling of massive data obtained from liquid chromatog. coupled with high-resolution mass spectrometry (LC-HRMS). Multivariate chemometric methods have brought about great progress in processing big data obtained from high-dimensional chromatog. systems. This work aimed at a comprehensive evaluation of two LC-Q-Orbitrap mass spectrometry full-scan data sets for target and nontarget screening of OMPs in drinking and wastewater samples, resp. For each data set, following segmentation in the chromatog. dimension, at first multivariate curve resolution alternating least-squares (MCR-ALS) was employed for simultaneous resolution of global matrixes. The chromatog. peaks and the corresponding mass spectra of OMP were fully resolved in the presence of highly coeluting irrelevant and interfering peaks. Then partial least-squares-discriminant anal. was conducted to investigate the behavior of MCR-ALS components in different water classes and selection of most relevant components. Further prioritization of features in wastewater before and after ozonization and their reduction to 24 micropollutants were then obtained by univariate statistics. Two-way information retrieved from MCR-ALS of LC-MS1 data was also used to choose common precursor ions between recovered and measured data through data-dependent acquisition. MS1 and MS2 spectral features were used for tentative identification of prioritized OMPs. This study indicates that the described strategy can be used as a promising tool to facilitate both feature selection through a reliable classification and interference-free identification of micropollutants in nontargeted and class-wise environmental studies. In the experiment, the researchers used many compounds, for example, 1,3-Dicyclohexylurea (cas: 2387-23-7COA of Formula: C13H24N2O).
1,3-Dicyclohexylurea (cas: 2387-23-7) belongs to amides. Amides are pervasive in nature and technology. Proteins and important plastics like Nylons, Aramid, Twaron, and Kevlar are polymers whose units are connected by amide groups (polyamides); these linkages are easily formed, confer structural rigidity, and resist hydrolysis. In simple aromatic amides, fragmentation occurs on both sides of the carbonyl group. If a hydrogen is available in N-substituted aromatic amides, it tends to migrate and form an aromatic amine and the loss of a ketene.COA of Formula: C13H24N2O
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics