NMRshiftDB

NMRshiftDB是一个开放的网络核磁共振(NMR)数据库，专注于有机结构及其核磁共振光谱数据。该数据库包含超过27万个结构和70,000多条实测光谱及396,583条计算光谱，支持13C、1H和其他核素的谱图预测。数据库提供光谱、结构和其它属性的搜索功能，数据采用开放内容许可证发布，是NFDI4Chem倡议的一部分。NMRshiftDB is an open web-based nuclear magnetic resonance (NMR) database focusing on organic structures and their nuclear magnetic resonance spectroscopic data. This database contains over 270,000 structures, more than 70,000 experimentally measured spectra and 396,583 computationally calculated spectra, supporting spectrum prediction for 13C, 1H and other nuclides. The database provides search functions for spectra, structures and other associated attributes, with its data released under an open content license, and it is part of the NFDI4Chem initiative.

搜集汇总

背景与挑战

背景概述

NMRshiftDB是一个专注于有机结构及其核磁共振光谱的开放网络数据库，支持13C、1H等核素的光谱预测与搜索功能。该数据库包含大量实测和计算光谱数据，采用开放内容许可证发布，并作为NFDI4Chem倡议的组成部分。