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/WebLibrarian.
To learn how to view and search databases with Web Librarian, review the brief Start Tutorial
(PDF / DOC).
To see it in action, please login to I-Lab
and subscribe to view a FREE trial of the Web Librarian service.
Note that WebLibrarian is available only via Microsoft Internet Explorer version 5.0 or higher.
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.
What's new in version 6.04
- Multiplicative nomenclature.
IUPAC and Index Name now support this type of nomenclature in accordance with the current IUPAC and CAS nomenclature
recommendations. For example,
3,3'-[oxybis(chloromethanediyl)]dibenzoic acid
and
acetic acid, 2,2'-oxybis-
-
Improved assignment of stereodescriptors.
The current version of Name allows an assignment of special stereodescriptors to pseudochiral centers that cannot be
described by absolute R/S descriptors. It includes:
syn/anti, endo/exo, cis/trans and r/s stereodescriptors.
What's new in version 6.0
- The calculation algorithm is improved for some classes of compounds that substantially increases the accuracy of prediction.
- The algorithm is improved for calculation of pKa microconstants for some classes of compounds;
thus pH profile of solubility is calculated more accurately.
- The logP calculation algorithm is improved for some classes of compounds,
thus calculation of intrinsic solubility is more accurate now.
- The size of the internal database is considerably increased and now contains:
- for pKa: 15,932 compounds as compared to the 8,882 compounds in version 5.0;
- for logP: over 18,000 structures;
You can test the new capabilities of the coming soon ACD/Labs desktop products right now by performing calculations with I-Lab.
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.
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.
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.
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.
ACD/Labs continues to innovate our prediction engines and improve both the size and quality of the databases used for the predictions.
Since opening ACD/I-Lab almost five years ago hundreds of thousands of predictions and database searches have been
performed. We can only assume, due to its popularity, that I-Lab has saved many hours of literature searching and
analysis time for its users. Advanced Chemistry Development has maintained the present pricing scheme for I-Lab since
it became a commercial service. On March 1st 2002 we introduce a new pricing scheme which will see service prices
increase. This action is required to support our continued innovation and investment as well as to cover the costs associated with
the hosting of the site. The new pricing model maintains the usual Pay-Per-Transaction charging model and we
also offer both Unlimited Daily Personal Licenses and Unlimited Weekly Personal Licenses. We have discontinued the
monthly license model.
For further information regarding packages including personal annual licenses for corporations and academic institutions for
all of our applications please contact sales@acdlabs.com.
Please visit the Services & Prices page for more information.