Nuclear Magnetic Resonance (NMR) is a leading spectroscopic method for scientific and medical applications. After 50 years of development, the use of NMR spectrometers is largely automated. But the analysis and interpretation of acquired data remain to be done manually. ScienceSoft LLC develops software to automate the multidimensional NMR data analysis.

This Web site (1) describes our NMRanalyst™, AssembleIt™, FindIt™, VerifyIt™, LockIt™, and ShimIt™ software, (2) offers the NMRanalyst software with the AssembleIt, FindIt, and VerifyIt modules for purchasing, (3) explains our automated analysis technology, (4) supplies software documentation, and (5) provides software support.

Latest Developments

• NMRanalyst 3.5 has been released. Click here for ordering information.
• AssembleIt's FindIt module provides dereplication of NMR data with a database of over 14.5 million unique organic molecular structures. AssembleIt's VerifyIt module checks the consistency of NMR data with a specified molecular structure and provides best carbon and proton assignments for it.
• HSQC and HMBC spectra are not limited to carbon, but can also be used for ¹⁵N at natural abundance. See strychnine for an application of ¹⁵N-HMBC to locate nitrogens in molecular skeletons.
• AssembleIt's molecular skeleton determination from sensitive proton detected NMR is now applicable to larger molecules. With our new HMBC Weak threshold, our sample applications can be solved in one minute each.
• NMRanalyst is supported on Red Hat Linux (Enterprise 4, Enterprise 5, and binary compatibles), and Microsoft Windows (2000, XP, and Vista with installation in XP compatibility mode).

Contact Information

Reinhard Dunkel, Ph.D. ScienceSoft, LLC 9934 Pinehurst Dr. Sandy, UT 84092

E-mail: dunkel@ScienceSoft.net Phone (Email preferred): USA (801) 816-0163