QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics
نویسندگان
چکیده
منابع مشابه
QSRR prediction of the chromatographic retention behavior of painkiller drugs.
Quantitative structure-retention relationship (QSRR) analysis is a useful technique capable of relating chromatographic retention time to the chemical structure of a solute. A QSRR study has been carried out on the reversed-phase high-performance liquid chromatography retention times (log tR) of 62 diverse drugs (painkillers) by using molecular descriptors. Multiple linear regression (MLR) is u...
متن کاملpassivity in waiting for godot and endgame: a psychoanalytic reading
this study intends to investigate samuel beckett’s waiting for godot and endgame under the lacanian psychoanalysis. it begins by explaining the most important concepts of lacanian psychoanalysis. the beckettian characters are studied regarding their state of unconscious, and not the state of consciousness as is common in most beckett studies. according to lacan, language plays the sole role in ...
Molecular Interactions in Chromatographic Retention: A Tool for QSRR/QSPR/QSAR Studies
Vilma Edite Fonseca Heinzen1*, Berenice da Silva Junkes2, Carlos Alberto Kuhnen3 and Rosendo Augusto Yunes1 1Department of Chemistry, Federal University of Santa Catarina, University Campus, Trindade, Florianópolis, Santa Catarina, 2Federal Institute of Education, Science and Technology of Santa Catarina, Mauro Ramos Avenue, No. 950, Center, Florianópolis, SC, 3Department of Physics, Federal Un...
متن کاملNovel consensus quantitative structure-retention relationship method in prediction of pesticides retention time in nano-LC
In this study, quantitative structure-retention relationship (QSRR) methodology employed for modeling of the retention times of 16 banned pesticides in nano-liquid chromatography (nano-LC) column. Genetic algorithm-multiple linear regression (GA-MLR) method employed for developing global and consensus QSRR models. The best global GA-MLR model was established by adjusting GA parameters. Three de...
متن کاملQuantitative Structure^retention Relationships (qsrr) Inchromatography
To relate structure and chromatographic retention an approach is needed that lacks the rigour of thermodynamics but which provides otherwise inaccessible information. Such an approach is a combination of detailed models with certain thermodynamic concepts. Linear free-energy relationships (LFER) may be regarded as linear relationships between the logarithms of the rate or equilibria constants f...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Metabolites
سال: 2020
ISSN: 2218-1989
DOI: 10.3390/metabo10060237