ACD/Labs Online (I-Lab)

16 September 2002  -
Deliver analytical data via a standard web browser with new ACD/Web Librarian

Are you striving to deliver analytical data to multiple users inside or outside your enterprise? Try the ACD/Labs solution: ACD/Labs databases can be viewed and searched using a standard web browser interface via ACD/Web Librarian. To see it in action, please login to I-Lab and subscribe to view a FREE trial of the Web Librarian service. To learn how to view and search databases with Web Librarian, review the brief Start Tutorial.

16 September 2002  -
View the Public Chromatography Applications Database under ACD/Web Librarian

The Public Chromatography Applications Database under ACD/Web Librarian contains applications provided by Agilent, Alltech, Eprogen (Eichrom), GL Sciences, Hamilton, Argonaut (Jones Chromatography), Polymer Laboratories, and Regis. The database can be searched by numerous chromatographic parameters, as well as by structure, substructure, and structural similarity. For example, if you work with a novel compound, you will be able to retrieve chromatographic applications that were successfully used to separate compounds with similar chemical structures. This structure-based search capability, combined with the high quality of data and total number of applications (1830 HPLC/GC separations), has proven to be an invaluable resource for chromatographers facing the challenge of new method development. A number of spectral databases will be posted during the fall/winter of 2002.
 
To use the database, please login to I-Lab and subscribe to access the FREE ACD/Chrom Apps DB under ACD/Web Librarian.

7 March 2002  -
ACD/I-Lab presents upgrade of PhysChem Database Searches
(pKa DB, LogP DB and Sol DB) to 6.0 version.

What's new in version 6.0

• New search option - Similarity Search - allows you to search not only exact structure and structural fragments, but most similar structures also, using the variety of similarity coefficients.
• ACD/Labs databases contain more accurate entries. Dozens of entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were shown to be "extreme outlying" points after an in-depth statistical analysis.
• The DAT files have been expanded and now contains:
  almost 16,000 structures for pKa DB;
  over 18,000 structures for LogP DB;
  
• Search by Reference is available now in pKa DB.

5 March 2002  -
ACD/I-Lab presents new NMR Predictor ¹⁵N and upgrade of NMR Predictors to 6.0 version.

ACD/NNMR:

• quickly and accurately calculates nuclear magnetic resonance spectra for many typical chemical structures containing nitrogen;
• displays accurate nitrogen chemical shifts and coupling constants;
• uses parameters gleaned from its DAT file that includes thousands of experimental chemical shifts and experimental coupling constants;

ACD/NNMR is powerful yet simple to use. It is equally convenient for both advanced spectroscopists and beginners who just want to learn NMR basics.

Whats new in NMR Predictors 6.0:

• The accuracy of prediction is greater.
• The DAT files have been expanded and now contains
  over 1,700,000 experimental chemical shifts for C NMR;
  over 1,200,000 experimental chemical shifts and 317,000 coupling constants for H NMR;
  over 11,600 records for F NMR;
  over 19,400 records for P NMR.

2 March 2002  -
ACD/I-Lab presents new NNMR Database Search service.

ACD/Search NNMR DB:

• It allows you to search through the database of 6933 chemical structures with references.
• Searches may be done according to structure, similar structure, substructure, formula, formula weight, chemical shifts, coupling constants, references.
• By your query, the program displays, along with the structural formula, tables of chemical shifts and coupling constants, corresponding molecule name, original references, molecular formula, molecular weight and nominal, average and exact masses.

You can find it in the NMR group.

1 March 2002  -
ACD/I-Lab presents upgrade of NMR Database Searches to 6.0 version.

What's new in version 6.0

• New search option - Similarity Search - allows you to search not only exact structure and structural fragments, but most similar structures also, using the variety of similarity coefficients.
• Molecule information contains searchable fields with nominal, average and exact masses.
• ACD/Labs databases contain more accurate entries. Dozens of entries from the previous version have been eliminated from the database because they have been superseded, were ambiguous, or were shown to be "extreme outlying" points after an in-depth statistical analysis.
   
  
• HNMR DB
  • The expanded DAT file now contains over 1,200,000 experimental chemical shifts and 317,000 coupling constants for over 135,000 structures.
  • The internal ACD/Labs database contains very recent entries. Over 3300 entries are from articles published in the year 2001.
     
    
• CNMR DB
  • The expanded DAT file now contains about 1,700,000 experimental chemical shifts and 70,000 coupling constants for over 133,000 structures.
  • The internal ACD/Labs database contains very recent entries. Over 3300 entries are from articles published in the year 2001.
     
    
• FNMR DB
  • ACD/FNMR database contains more entries (11,600 records) and represents more classes of structure types than previously. About 50 entries are from references as recent as 2001.
     
    
• PNMR DB
  • The internal ACD/PNMR database contains more entries (19,400 records) and represents more classes of structure types than previously. Over 450 entries are from references as recent as 2000; 22 - from 2001.

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