NMR-TS: de novo molecule identification from NMR spectra

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

متن کامل

ab initio calculations of nmr spectra for h20114c9n4 as a new nanosemiconductor molecule

bcn compounds have been researched theoretically and experimentally widely. in this paper, weintroduce the theoretical prediction of ternary b-c-n compounds. nmr spectroscopy was employedextensively to study these ternary nanostructures. we discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for h20134c9n4 structuredetermination. we calcul...

متن کامل

De novo protein structure determination using sparse NMR data.

We describe a method for generating moderate to high-resolution protein structures using limited NMR data combined with the ab initio protein structure prediction method Rosetta. Peptide fragments are selected from proteins of known structure based on sequence similarity and consistency with chemical shift and NOE data. Models are built from these fragments by minimizing an energy function that...

متن کامل

-NMR spectra of solids

The equations of motion of dipolar-coupled spins of I = 1/2 placed on a rigid lattice are solved approximately in the high-temperature and high-field limit. The NMR-spectra predicted by this theory are in close agreement with both the theoretical spectral moments, up to the eighth in the case of a simple cubic lattice, and the extremely accurate experimental results which have been obtained in ...

متن کامل

H–C NMR spectra

Background: Interest in the detailed lignin and polysaccharide composition of plant cell walls has surged within the past decade partly as a result of biotechnology research aimed at converting biomass to biofuels. High-resolution, solution-state 2D H–C HSQC NMR spectroscopy has proven to be an effective tool for rapid and reproducible fingerprinting of the numerous polysaccharides and lignin c...

متن کامل

ذخیره 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: Science and Technology of Advanced Materials

سال: 2020

ISSN: 1468-6996,1878-5514

DOI: 10.1080/14686996.2020.1793382