小中大绝对经典：化学软件资源-- 图谱解析化学软件资源-- 图谱解析
解析有机化合物的红外光谱、核磁及质谱有时是一件非常困难的工作，特别是复杂化合物的图谱解析更是这样。核磁图谱的解析可以先利用ChemNMR, C13 Module for ChemWindow, gNMR等软件对目标化合物的化学位移进行估算或作出模拟谱，用以协助对该化合物图谱的指认。
1.Spectra Heap (光谱分析数据库软件)
Spectra Heap's main function includes:
·About 100 000 spectral lines arranged by element and by wavelength
·Emission lines of 98 chemical elements from Hydrogen to Einsteinium
·Selected lines, most important in practical applications
·Only experimentally measured, not theoretically calculated lines
·An intuitive, convenient user interface
·Powerful software for searching the database based on multiple criteria
·Quick choice of lines appropriate for analysis
·Graphical representation of search results
·Search for overlapping lines
·Line sorting according to different criteria
·Work with any number of groups of chosen elements
·Data on line excitation sources
·Data on excitation potentials
·Atomic and ionic lines
·Multi-user interface
·Saving of user settings and search criteria
·Unlimited number of customizable, user-adjustable reports
·Reference book on basic physical and chemical properties of the elements
http://www.spectraheap.com/
2.SPSCAN (NMR共振归属软件)
·Pick peaks in 3D spectra if you know the approximate position in two dimensions
·Integrate 15N and 13C-edited 3D NOESY spectra
·Integrate series of 2D spectra (exchange or relaxation experiments)
·Evaluate 4D --> 3D reduced dimensionality (projected) experiments
·Extract coupling constants from ECOSY spectra
http://gaudi.molebio.uni-jena.de/~rwg/spscan/
3.PC Software (NMR和IR的模拟小程序)
On the web, some program for NMR Simulations, Spectral Data Processing and Mass Spec Isotope Cluster Analysis are available for download. A somewhat detailed description of each may be viewed by clicking on the application name.
http://www.chemistry.vt.edu/chem ... on/hb2/TESTPAGE.htm
http://www.chem.vt.edu/chem-dept/hbell/simulation/VTNMR.html
4.Galactic, Thermo Electron Corporation (谱图数据处理软件)
Galactic Industries Corporation, the spectroscopy software solutions company, was incorporated in March of 1986 to design, develop, and supply data acquisition and processing software for the spectroscopy field. Galactic software is powerful and economical, and runs on IBM compatible PC's. Scientists working in fields such as UV, UV-VIS, IR, FT-IR, NIR, NMR, LC, GC, HPLC depend on Thermo Galactic products to acquire, process, analyze, and manage their data.
http://www.thermo.com/com/cda/category/category_lp/1,,233,00.html
5.GAMMA (NMR模拟计算程序)
GAMMA is a C++ library expressly for simulation of Magnetic Resonance experiments.
http://gamma.magnet.fsu.edu/
6.Datasqueeze (X射线分析软件)
Datasqueeze 1.8 is a graphical interface for analyzing data from 2D x-ray diffraction detectors (wire, image plate, CCD). Data are presented as a false color image and line plots are generated through a wide variety of cuts through the data.
Datasqueeze is particularly useful for the analysis of powder diffraction data, diffuse scattering from polymers or liquid crystals, or small-angle scattering from colloids, polymers, gels, or solutions.
http://www.datasqueezesoftware.com/
7.Deconvolution and Entropy Consulting (谱图分析)
Electronic Structure Tools (EST) software, a set of spectroscopy analysis programs, is used for Kramers Kronig transforms, optical property transformations, sum rule calculations, valence EELS, single scattering deconvolution, London dispersion analysis, and calculations of Hamaker constants using the Lif***z theory. EST also contains RazorTools, spectroscopy analysis software by Spectrum Square Associates. Razor software is based on Bayesian, Maximum Entropy, and Maximum Likelihood methods. RazorTools contains fully automated functions for smoothing, maximum entropy deconvolution, peak fitting, peak picking, baseline removal, and derivatives. EST software is the brain child of Roger French, Senior Research Associate, Central Research, E. I. Dupont de Nemours & Co. (Electronic Structure Tools and RazorTools require Galactic Industries' GRAMS/32 software.)
http://www.deconvolution.com/
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