java 红外光谱数据库_【分享】免费的20个谱图数据库 - 晶体 - 小木虫 - 学术 科研 互动社区...

免费的谱图数据库20个

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【名称】ChemExper化学品目录CDD (包括MSDS、5000张红外谱图)

【资源简介】

The database contains currently more than 70 000 chemicals, 16000 MSDS, 5000 IR spectra and more than 20 suppliers. It is the only chemical database that lets you SUBMIT your own data!

【检索途径】

You can find a chemical by its molecular formula, IUPAC name, common name, CAS number, catalog number, substructure or physical characteristics

【地址】http://www.chemexper.be/

【名称】nmrdb.org (NMR谱图数据库及NMR谱图预测)

【资源简介】

This is a web-based approach implementing a new java applet that enables to assign a chemical structure to the corresponding NMR spectrum by simply drawing lines between atoms and automatically characterized signals.

This NMR predictor allows to predict the spectrum from the chemical structure based on Spinus (Structure-based Predictions In NUclear magnetic resonance Spectroscopy), which is an on-going project for the development of structure-based tools for fast prediction of NMR spectra developed by Gasteiger (http://www2.chemie.uni-erlangen.de/services/spinus/index.html). SPINUS - WEB currently accepts molecular structures via a Java molecular editor, and estimates 1H NMR chemical shifts.

【地址】http://www.nmrdb.org/

【名称】BioMagResBank (BMRB): 多肽、蛋白质、核酸等的核磁共振数据存储库

【资源简介】

Introduction

BioMagResBank (BMRB) is the publicly-accessible depository for NMR results from peptides, proteins, and nucleic acids recognized by the International Society of Magnetic Resonance and by the IUPAC-IUBMB-IUPAB Inter-Union Task Group on the Standardization of Data Bases of Protein and Nucleic Acid Structures Determined by NMR Spectroscopy. In addition, BMRB provides reference information and maintains a collection of NMR pulse sequences and computer software for biomolecular NMR. Access to data in BMRB is free directly from its web site (URL http://www.bmrb.wisc.edu) and ftp site (ftp.bmrb.wisc.edu) and will remain so as public funding permits. The concept of a biomolecular NMR data bank developed under a five-year research grant awarded to the University of Wisconsin-Madison from the National Library of Medicine, National Institutes of Health. This grant was phased out after that period, and a Request for Applications was issued by the NIH for future support of this activity. BMRB at t he University of Wisconsin-Madison won this competition, has been supported since 1 September 1996 by the National Library of Medicine, NIH under grant 1 P41 LM05799. The current award for five years expires on 31 August 2004.

Aims

In collaboration with the Protein Data Bank (PDB, Brookhaven National Laboratories) and Nucleic Acid Data Bank (NDB, Rutgers University), BMRB aims to develop into the collection site for structura