Start Working with the Rational Numbers Excel Add-In

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1. De novo generation of modular structures. This allows chemists to work back from the fragmentation masses to models of the unknown molecule- before hypothesizing structures of unknowns. "(See our 222 sec video on YouTube.)".

2. Our new Search Within worksheet now makes it easy to search the massive Pubchem database for many smaller substructures, generated using the Excel® Add-in. This worksheet uses “fast substructure searching” which limits the Pubchem search space to a single molecular formula or to an accurate mass slice.

3. Simple to use. Data interpretation no longer has to be the bottleneck. With this Excel Add-In, data interpretation can be decentralized because chemists with a strong background in organic chemistry and familiarity with Excel can interpret their own data.

4. Useful mass spectral functions are included. Like all of the functions that come standard with Excel, these new functions fill down and across and automatically update cells for any changes. Some examples are:

Mass() calculates the exact mass of a given elemental formula.

RDBE() calculates the the total number of rings and double bond equivalents in a given elemental formula or any combination of atoms.

BaseRate() The BaseRate function returns the relative base rate frequency (on a scale of 0 to 99) at which a given heavy atom combination was found in 230000 common molecules. This function is limited to formulas that have a mass less than or equal to 250 daltons.

IsoCalc() The IsoCalc function returns the estimated relative isotope intensities (on a scale of 0 to 100) for a given elemental formula or any combination of atoms. This function outputs low resolution isotope patterns.

Add(cell1,cell2). Add() will combine two formulas (any combinations of atoms) together.

Subtract(cell1,cell2). Subtract() subtracts the formula in cell2 from the formula in cell1.

5. For checking high resolution isotope data, a separate Isotope Worksheet can be used to generate isotope patterns that are color-coded to display the different combinations of elements that comprise the individual isotopologues. The resolution of the display is selected by the user. (Isotope Worksheet Example)

See thousands of examples here, searchable by their Pubchem Compound Identifiers. You will notice that the spectra that best correlate to the molecular structures usually have lower collision energies whereby some precursor ion intensity remains after the fragmentation process.

Requirements:

This Add-In is compatible with Excel 2010 and newer versions on computers running Windows 7 to Windows 10. Not available for Windows 11, Apple computers, Linux computers or cloud versions of Excel. Elements are limited to C,H,N,O,S,P,F,Cl,and Br, and the molecular weight is limited to a maximum of 800 Daltons. This Add-in requires accurate-mass fragmentation data with a mass accuracy of +/- 5 millidaltons or better - easily obtainable today on most accurate-mass instruments. 

Ordering Information:

$825.00. This Add-in comes with our 90-day 100% refund guarantee.  Click to review our end user license agreement: "Excel Add-In Terms and Conditions". Installing and setting up the Excel Add-in will require administrative access to your computer.