کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1183264 | 1491732 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Novel Molecular Electronegativity-interaction Vector and Its Application in Quantitative Prediction for Collision Cross-section of Singly Protonated Peptides
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
Based on two-dimensional topological characters, a novel method called the molecular electronegativity-interaction vector (MEIV) was proposed to parameterize molecular structures. By applying MEIV, ion mobility spectrometry collision cross-sections for 113 singly protonated peptides were successfully simulated and predicted. The resulting three models were strictly built with a cumulative multiple correlation coefficient Rcum and a leave-one-out cross-validation Q of 0.983 and 0.979, 0.981 and 0.979, 0.980 and 0.978, respectively. It is confirmed that MEIV is largely dependent on the properties of the organic molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Analytical Chemistry - Volume 34, Issue 6, June 2006, Pages 778-782
Journal: Chinese Journal of Analytical Chemistry - Volume 34, Issue 6, June 2006, Pages 778-782