5 months ago

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SmartFormula 3D – Algorithm to Determine Chemical Formula Bruker started business in 1960 with the development of the nuclear magneCc resonance (NMR) spectrometer. I did some of my thesis work using a Bruker NMR, which is now in a museum at the University of Alberta. While NMR spectroscopy provides an astonishing amount of chemical informaCon, syntheCc chemistry journals also require mass spectroscopy (MS) data to characterize new molecules. When I started my career in chemistry, it was enough to have a nominal mass descripCon to confirm the results of NMR. Infrared spectroscopy was used to confirm the presence of funcConal groups, and combusCon analysis to confirm elemental proporCons. With the advent of higher resoluCon MS, journals such as the Journal of Organic Chemistry require 3 mDa at 1000 amu for adequate mass accuracy. They go on to state, “Higher accuracy may be needed for compounds of higher mass, and uncertain syntheCc or biosyntheCc origin.” This is where Bruker shines. By Jim Kapron, Ph.D. Technical Sales RepresentaCve, Bruker, Ltd. The higher accuracy required can only parCally be addressed by using higher resoluCon. Using isotopic abundance as an addiConal criterion for compound idenCficaCon provides greater confidence in the determinaCon of molecular formulas. Our sonware SmartFormula 3D automaCcally calculates formulas based on the mass of ions and the natural abundance of isotopes. It uses the instrument resoluCon, mass accuracy and isotopic fidelity to achieve accurate molecular formulas, not just accurate masses. Furthermore, precursor molecules can be fragmented inside the MS to obtain accurate formulas for the fragments. This is the 3D component of SmartFormula 3D, as the fragment formulas are used to build a more complete picture of the precursor. Here’s a link to a technical note with more informaCon. Of course, I’m open to discussion and welcome any quesCons you might have. hUps:// SeparaCons_MassSpectrometry/Literature/literature/TechNot es/TN-26_smarpormula3D_12-2014_eBook.pdf Bio – Jim received his PhD in syntheCc organic chemistry from the University of Alberta. His thesis is Ctled Synthesis of Cysteine Deriva1ves and Hydrazinoserine. Had Jim had access to SmartFormula, it would have made his graduate studies a lot easier. 4


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