Analytical Chemistry (Washington, DC, United States) published new progress about 120118-14-1. 120118-14-1 belongs to imidazoles-derivatives, auxiliary class Imidazole,Chloride,Nitrile,Benzene, name is 4-Chloro-5-(p-tolyl)-1H-imidazole-2-carbonitrile, and the molecular formula is C11H8ClN3, COA of Formula: C11H8ClN3.
Purschke, Kirsten published the artcileEvaluation of Nontarget Long-Term LC-HRMS Time Series Data Using Multivariate Statistical Approaches, COA of Formula: C11H8ClN3, the publication is Analytical Chemistry (Washington, DC, United States) (2020), 92(18), 12273-12281, database is CAplus and MEDLINE.
The use of liquid chromatog. coupled with high-resolution mass spectrometry (LC-HRMS) has steadily increased in many application fields ranging from metabolomics to environmental science. HRMS data are frequently used for nontarget screening (NTS), i.e., the search for compounds that are not previously known and where no reference substances are available. However, the large quantity of data produced by NTS anal. workflows makes data interpretation and time-dependent monitoring of samples very sophisticated and necessitates exploiting chemometric data processing techniques. Consequently, a prioritization method to handle time series in nontarget data was established. As proof of concept, industrial wastewater was studied. As routine industrial wastewater analyses monitor the occurrence of a limited number of targeted water contaminants, NTS provides the opportunity to detect also unknown trace organic compounds (TrOCs) that are not in the focus of routine target anal. The developed prioritization method enables reducing raw data and including identification of prioritized unknown contaminants. To that end, a five-month time series for industrial wastewaters was used, analyzed by liquid chromatog.-time-of-flight mass spectrometry (LC-qTOF-MS), and evaluated by NTS. Following peak detection, alignment, grouping, and blank subtraction, 3303 features were obtained of wastewater treatment plant (WWTP) influent samples. Subsequently, two complementary ways for exploratory time trend detection and feature prioritization are proposed. Therefore, following a prefiltering step, featurewise principal component anal. (PCA) and groupwise PCA (GPCA) of the matrix (temporal wise) were used to annotate trends of relevant wastewater contaminants. With sparse factorization of data matrixes using GPCA, groups of correlated features/mass fragments or adducts were detected, recovered, and prioritized. Similarities and differences in the chem. composition of wastewater samples were observed over time to reveal hidden factors accounting for the structure of the data. The detected features were reduced to 130 relevant time trends related to TrOCs for identification. Exemplarily, as proof of concept, one nontarget pollutant was identified as N-methylpyrrolidone. The developed chemometric strategies of this study are not only suitable for industrial wastewater but also could be efficiently employed for time trend exploration in other scientific fields.
Analytical Chemistry (Washington, DC, United States) published new progress about 120118-14-1. 120118-14-1 belongs to imidazoles-derivatives, auxiliary class Imidazole,Chloride,Nitrile,Benzene, name is 4-Chloro-5-(p-tolyl)-1H-imidazole-2-carbonitrile, and the molecular formula is C11H8ClN3, COA of Formula: C11H8ClN3.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem