When identifying unknown analytes, one very powerful tool is data-dependent
acquisition (DDA) with generic HPLC conditions *. This technique would be very useful for service labs that support a variety of clients who are working with small molecules. But that good news is also bad news for the service labs. With accurate mass LCMS instruments, an extremely large volume of accurate mass fragmentation data can be produced daily.
This creates the predicament: Who is going to look at all that data?
The solution is our Rational Numbers Excel Add-In. Using this Add-In with Microsoft Excel, a scientist can transform accurate mass fragmentation data into models that are a rough approximation of the analyte that produced that data. Our Add-In requires no knowledge of mass spectral fragmentation rules and minimal training - anyone familiar with Microsoft Excel can use it.
Mass spectrometrists are experts at generating and analyzing mass spectral data. But a final interpretation also requires that the spectrometrists acquire a good understanding of the background information - and that takes time. With this simple Excel Add-In, the scientists (e.g., organic chemists, environmental chemists) who are the most knowledgeable about their work can now do most of their own mass spectral interpretation. And the mass spectrometrists can focus their efforts on less conventional applications.
To demonstrate how the Excel Add-In can help you to identify your unknown analytes, please watch an introductory video: "Using the Excel Add-In". See thousands of examples here, searchable by their Pubchem Compound Identifiers.
* Ferrer et al, J Am Soc Mass Spectrom. 2020 Jun 3;31(6):1189-1204