DIGITAL BRIEFS | March 22, 2004 Issue - Vol. 82 Issue 12 | Chemical & Engineering News
Volume 82 Issue 12 | p. 39
Issue Date: March 22, 2004

DIGITAL BRIEFS

NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE
Department: Science & Technology

Software


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MaxiSoft RTKV2 HazCom Chemical Labeling Software enables users to design chemical labels, gain online access to more than 130,000 material safety data sheets, and store them on a desktop computer. High-quality, durable labels can be printed with any ink-jet or laser printer. Users can generate labels by selecting them from the CCOHS ChemInfo database in the software, complete with hazardous compound chemical information. Labels can be standard or fully customized to reflect specific chemical information with text, pictographs, phone numbers, and tracking numbers to match MSDS. The software is compatible with Windows. K-Sun, http://www.ksun.com

MacroBundle Version 3 freeware provides macros to give Excel spreadsheets extended data processing power. Included in the package are macros for error propagation, weighted least squares, equidistant least squares, Fourier transformation, deconvolution, time-frequency analysis, and finding the standard deviations and related uncertainty measures in solver-determined parameters. These self-documented macros can be used on both PCs and Macs and are provided in VBA source code. Oxford University Press, http://www.oup-usa. org/advancedexcel

Escher NG 1.0 is a protein-protein automatic docking system. It includes protein-protein and DNA-protein docking capability, fast surface calculation based on the NSC algorithm, parallel code, and language localization. No external software<br > is required. The Win32 version is included in Vega OpenGL; the full package has<br > the source code and the executables for Win32, Irix6.2, Linux, and AmigaOS. Escher is free and can be downloaded from Drug Design Laboratory, http://www. ddl.unimi.it.

 

Databases


AntiBase 2003 is a database of 27,000 natural compounds derived from microorganisms and higher fungi. It includes descriptive data (molecular formula and mass, elemental composition, and CAS Registry Number); physicochemical data (melting point and optical rotation); spectroscopic data (UV, 13C-NMR, IR, and mass spectra); biological data (pharmacological activity and toxicity); and information on origin and isolation, as well as a summary of literature sources. AntiBase 2003 includes predicted 13C-NMR spectra for compounds for which no measured spectra are available. Users can search the database by spectral data points, a variety of spectral features, and physical and biological data. The database is available for PCs and Macs. John Wiley & Sons, http://www.wiley.com

 

Online


The Collaboratory for Multi-scale Chemical Science (CMCS) is designed to break down existing barriers to rapid sharing of validated chemical science information and to open new paradigms for collaborative science. Collaboratories link geographically dispersed researchers, data, and tools via high-performance networks to enable remote access to facilities, access to large data sets, shared environments, and ease of collaboration. The CMCS data-sharing portal enables scientists to rapidly form collaborative teams around complex problems, share and evaluate data regardless of format, discover and use data across physical scales, track the 'pedigree' of data, annotate entries, share analysis tools, and make their results available to the broader scientific and industrial community. http://www.cmcs.org

 

For Analytical Systems


IRsolution software provides Windows-based, 32-bit software control for Shimadzu's IRPrestige-21 and FTIR-8400S spectrometers. Operations for FTIR analysis can be performed easily using dedicated analysis screens for spectrum measurement; data display and comparison to other spectra; data processing, quantitation, and spectral searching; and report generation. One click operation will start the analysis. During measurement, a real-time spectrum is displayed on-screen. Shimadzu, http://www.shimadzu.com

Software for the Agilent 1100 Series high-performance liquid chromatography purification system is available in three modules. The Basic Purification Solution provides 21 CFR Part 11 compliance, system control via a graphical user interface, straightforward purification data review and report creation, and sophisticated trigger options that allow users to collect the desired fractions. The Advanced Purification Solution manages large numbers of samples and has a color-coded graphical user interface for sample/fraction tracking and sophisticated export/import functionality for system integration. LC/MS Easy Access Software allows users to simply "walk up" to an Agilent LC/MS system, input sample information, choose from a list of analytical methods or purification schemes, position the samples, and wait for an e-mail of the results. Agilent, http://www.agilent.com

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OMNIC Software is a customizable software suite for infrared and Raman experiment design, data collection, spectral analysis, and reporting. It allows researchers to collect, process, analyze, and manage FTIR or Raman data in a graphical environment. The software provides multiple search and spectral interpretation tools for identifying unknowns, confirming quality, or doing research. OMNIC provides tools such as Library Manager, which is a spectral database management tool that lets users create and maintain spectral libraries from a single interface. Thermo Electron, http://www.thermo.com

 

Digital Briefs is written by Janet Dodd, who can be reached at j_dodd@acs.org.

 
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