ChIN简介页:Advanced Chemistry Development (ACD)
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Advanced Chemistry Development (ACD)

【URL】 http://www.acdlabs.com/

【公司简介】
     Advanced Chemistry Development, Inc. has positioned itself as the leading developer of chemical property prediction and spectral prediction and management software.

Current and future directions include:

Complete NMR spectral information management including processing, assignment, database compilation and searching, third party reference database integration, spectroscopic prediction, structure elucidation, and combinatorial library development.

Accurate prediction of physical chemistry properties in solution
Systematic name generation
General research laboratory structure and data management with focus on NMR, IR, MS, UV, LC, GC and other techniques.
Web-based solutions for management of research samples and data as well as online property prediction.

【产品/服务】
     2D NMR Predictor
Spectra from COSY, HETCOR, INADEQUATE, and related 2D NMR techniques are a breeze to predict and understand using ACD/2D NMR Predictor.

Aldrich Library of FT-NMR Spectra
Aldrich and Advanced Chemistry Development have joined together to create the Aldrich Library of FT-NMR Spectra on CD-ROM. This innovative product combines Advanced Chemistry Development display and database software with the Aldrich databases of 12,000 high-resolution 300 MHz 1H and 75 MHz 13C spectra.

Boiling Point
Predict the boiling point for a compound over a wide range of pressures, as well as the vapor pressure over a wide range of temperatures. Or, calculate the enthalpy of vaporization and the flash point. The boiling point and its related properties are all just a button click away

ChemBasic
Do you have a set of routine tasks to perform in ChemSketch? Now you can customize ACD/Labs software for your own purposes, or interface your own programs with ACD/Labs software. ACD/ChemBasic is founded on good design in ACD/Labs software. We have constructed our programs with meta-language variables and data structures that allow you to drive the software with very simple, very high-level language control.

ChemFolder
Organize data for your lab or office with a chemically-intelligent interface. Quickly and easily create your own chemical data bases with an unlimited number of records and over 16,000 possible user-defined fields. The input interface is the popular ChemSketch Window. Search your data base by structure, substructure, formula, molecular weight or user-defined data.

ChemSketch
Quickly and easily draw molecules in a chemistry-oriented interface. Instantly calculate the chemical formula, molecular weight, percentage composition. Predict several liquid properties such as density and refractive index. Customize display properties, e.g., atom numbering, chemical symbols, and valence. Draw reactions, schematic diagrams and design other chemistry-related reports and presentations. Work with structures, text and graphics simultaneously and transfer to any OLE-supported software.

ChromManager
ACD/ChromManager can handle any experimental chromatogram available as an ASCII file. Try out its tools for peak picking, artifact peak removal, baseline correction, smoothing, and peak integration. For peaks with problematic resolution, use the deconvolution function to separate overlapping peaks. Generate a polished report for each chromatogram, with structures, peak tables and annotation right on the page. ACD/ChromManager helps you create a database of chromatograms, including user-defined fields, and provides a powerful search engine to make the most of it!

CNMR
Over 900,000 observed chemical shifts have been analyzed and correlated to bring you the fastest and most accurate 13C NMR prediction engine available. Create your own or use the ACD/Labs 67,000-entry fully searchable on-line database of CNMR. Train the system with your own data to further improve accuracy.
Available Branches and Database Add-ons:
CNMR Spectrum Generator
CNMR DB Add-on
Natural Products DB Add-on

CombiNMR
ACD/CombiNMR performs group macro processing and analysis of data from an auto-sampler spectrometer. Sophisticated and flexible algorithms help you with quantitation, as well as fast verification of a series of proposed structures.

GC Simulator
Calculate the relative GC elution order for any set of organic chemical structures. Accurately predict the retention time for a new compound when experimental results are available for three or more compounds under the same conditions. Predict the gas chromatogram at any pressure value within the 0-7600 mm Hg range. View the prediction equation for a specific GC column after customization for experimentally-known retention times. The power and accuracy of Advanced Chemistry's vaporization algorithm within it makes the GC Simulator a valuable assistant in planning and optimizing any GC experiment!

HNMR
Over 600,000 observed chemical shifts and 110,000 coupling constants have been analyzed and correlated to bring you the fastest and most accurate 1H NMR prediction engine available. Create your own or use the ACD/Labs 82,000-entry fully searchable on-line database of HNMR. Train the system with your own data to further improve accuracy.
Available Branches and Database Add-ons:
HNMR Spectrum Generator
HNMR DB Add-on

Index Name
Generate accurate systematic names according to basic CAS Index Nomenclature Rules. Treat general organic compounds and selected classes of biochemicals, organometallics and inorganics. Assign structural fragments to the corresponding portions in the generated name and vice versa.
Available Branches and Database Add-ons:
Index Name Batch

ISIS Integration Add-ins
The ACD/Add-ins For ISIS are programs created to integrate Advanced Chemistry algorithms with MDL ISIS products. Within the ISIS/Base interface you can use ACD/Labs software to calculate many properties: CNMR shifts, HNMR shifts and coupling constants, pKa, LogP, LogD, solubility, bioconcentration factor, adsorption coefficient, boiling point, IUPAC and CAS Index names. Now available! processing and management of experimental spectral data.

LC Simulator
Predict elution order for the LC separation of chemical mixtures, based only on structure. When retention times for three or more compounds on a column are known, you can customize ACD/LC Simulator to predict retention times unique for your laboratory conditions. Optimize the chromatographic separation of any complex chemical mixture according to the following parameters: solvent concentration and elution time, gradient elution program, temperature, and a host of other parameters.

LogD Suite
Since logP is defined only for neutral species, how do you go about determining the partition coefficient for partially ionized mixtures? ACD/LogD Suite calculates the logD value (the apparent logP values for pH 0 - 14) for almost any drawn organic structure, quickly and accurately, with or without ion-pair partitioning.
Available Branches and Database Add-ons:
LogD Batch

LogP DB
Now you can accurately predict the octanol-water partition coefficient for neutral molecules. Our unique structure-fragment approach and an internal data base of 3,600 structures assure you fast look-up or a fast and highly-reliable prediction. The accuracy of prediction can be further improved through system training with your own data.
Available Branches and Database Add-ons:
LogP Calculator
LogP Batch

Name
Generate accurate systematic names for your drawn molecular compound according to "IUPAC Nomenclature of Organic Chemistry". Treat general organic compounds and selected classes of biochemicals, organometallics and inorganics. Your copy of ACD/Name includes an on-line hyper-linked set of IUPAC. recommendations for you to better understand the source of the name.
Available Branches and Database Add-ons:
Name Generator
Name Batch

pKa DB
Now you can accurately predict the acid-base ionization constant for a wide range of organic compounds. Our unique structure-fragment approach and an internal data base of 8,800 structures with over 23,000 experimental pKa values assure you fast look-up or a fast and highly-reliable prediction.
Available Branches and Database Add-ons:
pKa Calculator
pKa Batch

Sigma Calculator
Do you have a hunch that you can correlate some observed behavior of your series of compounds with their Hammett constants? ACD/Sigma Calculator allows you to access directly the electronic substituent constants, s, calculated for your molecular fragment. What could be easier? Draw your desired substituent, mark the point of attachment to the reaction center using the R button, and then just click on the Sigma button!

SLIMS
ACD/SLIMS (Spectral Laboratory Information Management System) integrates spectra, samples, and structures in a computer-managed desktop. It brings platform-independent information management technology into the lab in order to stream-line a chemist's work from start to finish.

Solubility
Given a pH of 9, what is the aqueous solubility you expect for a certain organic compound? Take the guesswork out when you use ACD/Solubility.

SpecManager
Choose ACD/SpecManager - the powerful and flexible software for processing & managing different kinds of experimental spectra. The SpecManager "umbrella" includes modules for the following spectroscopic techniques: NMR, 2D NMR, MS, UV-Vis, IR & Raman. To organize your many experimental results, ACD/SpecManager provides a Spectral Data Management System for local or for global data systems
Available Branches and Database Add-ons:
NMR Processor
Biofluids Database
Polymer Database
NIST MS Database
NIST IR Database
FDM IR Databases

SpecManager SQL
ACD/SpecManager unifies spectroscopic data in a single vision. Now, with the advent of ACD/SpecManager SQL, client-server architectures (Oracle and InterBase) are fully accommodated.

Structure Elucidator
Still puzzling over the spectrum of last week's unknown? ACD/Structure Elucidator allows you to determine the structure of an organic compound based on its 13C NMR data, and, if available, other data such as mass, IR, UV, 1H NMR spectra

XNMR
Look up the chemical shifts and coupling constants for structures containing 19F or 31P. Or, predict the values for compounds not in the database using the fast and accurate structure-fragment method.

【备注】
     Mailing Address:
Advanced Chemistry Development Inc.
133 Richmond Street West, Suite 605
Toronto, Ontario, Canada M5H 2L3

Phone:
Toll free (USA and Canada): 1-800-304-3988
Voice: (416) 368-3435
Fax: (416) 368-5596

General Information: info@acdlabs.com

Sales:
sales@acdlabs.com

Support:
support@acdlabs.com

Site Feedback:
webmaster@acdlabs.com

【相关链接】
  ACD的IUPAC命名免费服务与免费软件 (2000-04-07)
  闪点Flash Point values
  有机化合物IUPAC命名指南
  ChemSketch 4.5
  物化数据库
  美国化学文摘社CAS将在其数据库中增加估算得到的物性数据及化学反应信息(2001-08-28)
  化学命名资源 (Chemical Nomenclature Resources)
  ACD pKa, LogP, LogD, Solubility
  ACD/Labs的NMR谱图库
  化合物结构与命名字典ACD/Dictionary
  ACD/Web Librarian环境下的色谱应用数据库
  ACD Structure Drawing Applet (ACD/SDA)
  Reactive Reports (化学网络杂志)


Summary by 李晓霞 on 2000-04-11

Last updated by 李晓霞 on 2000-11-24

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