SpecInfo Collections

SpecInfo NMR, IR, MS Spectroscopy

The following data collections are available:

• NMR Spectroscopy
• Mass Spectrometry
• Infrared Spectroscopy

SpecInfo Databases Updated

The STM Data team is proud to announce significant additions to three of its SpecInfo NMR Collections.

The available NMR databases on SpecInfo now comprise:

• Wiley 1H NMR Organic Compounds Volume 1
• Wiley 1H NMR Organic Compounds Volume 2 (Edition 2006) - New! ^*
• Wiley 13C NMR Organics Volume 1 (Edition 2006) - New! ^**
• Wiley 13C NMR Organics Volume 2 (Edition 2006) - New! ^**
• Wiley 13C NMR Flavors and Fragrances
• Wiley 13C NMR Natural Products
• Wiley 19F NMR
• Wiley 31P NMR
• Wiley 29Si NMR

^* 1HNMR Organic Compounds Volume 2 (Edition 2006)

The new HNMR Organic Compounds Volume 2 Edition 2006 supercedes the HNMR Organic Compounds Volumes 2 and 3. The digital high-resolution 1HNMR spectrum library was enlarged by 111% and now consists of 91,454 spectra measured by experienced spectroscopists engaged in combinatorial syntheses of physiological active organic compounds. The spectra have been measured at field strengths of 300 MHz and higher.

^** 13CNMR Organic Compounds (Editions 2006)

The two new 2006 editions of the CNMR Organic Compounds Volumes 1 and 2 collections replace the former three CNMR Organics volumes. These new collections increased by a total of 79% and now contain 185,537 and 147,976 13CNMR spectra and chemical structures respectively. All data has been carefully quality controlled by recognized NMR experts.

Chemical shifts are assigned to the corresponding 13C and 1H atoms, forming the basis of SpecInfo's spectrum prediction tools widely used to verify the result of a chemical synthesis in research laboratories. The prediction quality improves significantly due to the largely increased number of data sets.

MS Collection

• Wiley MS Organic Compounds 1st Edition
• Wiley MS Chemical Concepts Collection
• Wiley MS Volatile Organic Compounds in Food
• Wiley MS Geochemicals, Petrochemicals
• Wiley MS Drugs, Pharmaceuticals, and their Metabolites
• Wiley MS Steroids, 2nd Edition

IR Collection

• Wiley IR Industrial Chemicals
• Wiley Near Infrared
• Wiley IR Hummel Industrial Polymers Volume 1
• Wiley IR Hummel Industrial Polymers Volume 2
• Wiley IR Hummel Industrial Polymers Volume 3
• Wiley IR Hummel Surfactants

Request a free trial or quotation:

• Americas: pryan@wiley.com
• Europe/ME/Africa: jcahoon@wiley.co.uk
• Asia/Pacific: escheer@johnwiley.com.au

The SpecInfo Solution

SpecInfo on Wiley InterScience provides desktop access to some of the largest collections in mass spectrometry (MS), Nuclear Magnetic Resonance (NMR), and Infrared and near Infrared spectroscopy.

Some of the features include:

• Easy to use - no software to install, no passwords to manage
• SpecSurf Java client - works automatically on all Java-compliant browsers
• I.P. Access: works for users across your entire network - no user names or passwords to manage

Comprehensive - one of the largest collections of spectroscopies in the world

• SpecInfo database collection - take all 26 databases in NMR, IR & MS
• Over 10 Gigabytes of spectral data
• Or choose the collection right for you: NMR, IR, or MS.

About the Database

The Web Client SpecSurf

The SpecInfo Database Server can be accessed through the Web Client SpecSurf. All database operations and display steps are performed through one singe Web page to make the usage as easy as possible. An illustrated guide gives a brief overview of the main functions of SpecSurf.

The SpecSurf User Interface:

Upper left box:	query spectrum, uploaded from the disk or generated manually
Upper right box:	query structure, uploaded from the disk or drawn manually using the SpecSurf structure editor
Lower left box:	display of library spectra
Lower right box:	display of structures from the library
Below:	hit list display, hits ranked according to similarity in case of spectrum search

The SpecInfo Database Server

The SpecInfo Internet Database Server runs in the Wiley InterScience environment at John Wiley&Sons. NMR, IR and MS database collections are available on the server together with the corresponding chemical structures.

Additional information contained in the database records include:

• Chemical name
• Molecular formula
• Molecular weight
• Literature reference
• Solvent
• Standard
• Measurement condition

In the case of NMR knowledge bases have been derived from assigned chemical shifts and build the basis of a prediction module.

The following data collections are available:

• NMR Spectroscopy
• Mass Spectrometry
• Infrared Spectroscopy
• All Collections

About the Author

SpecInfo has been developed by Chemical Concepts in collaboration with BASF AG, Ludwigshafen, Germany