From MS Data via Chemometrics to Chemical Structure Information
نویسنده
چکیده
منابع مشابه
Discrimination of Radix Polygoni Multiflori from different geographical areas by UPLC-QTOF/MS combined with chemometrics
Background Nowadays, Radix Polygoni Multiflori (RPM, Heshouwu in Chinese) from different geographical origins were used in clinic. In order to characterize the chemical profiles of different geographical origins of RPM samples, ultra-high performance liquid chromatography quadrupole time of flight mass spectrometry (UPLC-QTOF/MS) combined with chemometrics (partial least squared discriminant an...
متن کاملIn-silico prediction of Cellular Responses to Polymeric Biomaterials from Their Molecular Descriptors
In this work quantitative structure activity relationship (QSAR) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (MLR) and artificial neural network (ANN) methods. The root m...
متن کاملGan, Heng-Hui and Soukoulis, Christos and Fisk, Ian D. (2014) Evaluation of atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification - a case study: geographical provenance and cultivars classification of monovarietal
In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples differing in their botanical and geographical origin were used for evaluation of the performance of...
متن کاملApplied Chemometrics: From Chemical Data to Relevant Information
The basic principles of multivariate data analysis in chemometrics are explained. The most used methods based on linear latent variables are discussed (principal component analysis, linear discriminant analysis) and demonstrated by examples from analytical chemistry and spectroscopy.
متن کاملChemometrics: A new scenario in herbal drug standardization
Chromatography and spectroscopy techniques are the most commonly used methods in standardization of herbal medicines but the herbal system is not easy to analyze because of their complexity of chemical composition. Many cutting-edge analytical technologies have been introduced to evaluate the quality of medicinal plants and significant amount of measurement data has been produced. Chemometric t...
متن کامل