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 Application Catalog |
Rational Numbers FragSearch
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Rational Numbers is a software tool for identifying small molecules from accurate-mass fragmentation data. If the compound is unknown but previously reported, the program can search accurate-mass fragmentation data directly against the MDL® Available Chemicals Directory to find matching compounds; traditional mass spectral libraries are no longer needed.
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Category: Life Sciences
Sub Category: Computational Chemistry
Publisher: MathSpec, Inc.
Date Published: June, 2007
Version:
Pricing:
Runtime: $1/CPU-hr.
What is a CPU-hr.?
A CPU-hr. is the aggregate CPU time spent across all machines, rounded up to the nearest hour (e.g., a task running on 1,000 CPUs for one minute = 1,000 CPU minutes or approximately 17 CPU hours, costing you only $17).
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Key Features
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- FragSearch first generates modular structures from the mass spectral data and then compares those modular structures to every compound in the MDL® Available Chemicals Directory that has a similar mass
- Changes the "art" of interpreting mass spectral data into a systematic computational process
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Description |
Rational Numbers FragSearch software is designed to assist scientists in identifying small organic compounds from accurate-mass fragmentation data (MS/MS or CID-MS). The overall objective is to draw a rough picture of molecules that could yield a particular set of numbers, and then to search through an index of the MDL® Available Chemicals Directory to find matching compounds. Using the Available Chemicals Directory, the leading database of commercially available compounds, matching compounds can then be viewed and conveniently ordered from suppliers.
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Technical Information |
The software requires accurate-mass fragmentation data having 10 ppm accuracy for the protonated molecule. In addition, an MS data file for the isotopic distribution of the protonated molecule is required.
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Publisher Information |
MathSpec, Inc.
1314 North Highland Avenue
Arlington Heights, IL 60004
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Pricing and Payment Information |
License: MathSpec, Inc.
Order Information: 888-840-4994 |
Support: |
Email Support
Phone Support: 888-840-4994 |
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