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.
Are you open to trying a new approach for working on that large volume of data?
You might consider customer self-service interpretation by using Similar Partition Screening (SPS) on an Amazon Web Services AMI. This application requires no knowledge of mass spectral fragmentation rules and minimal training - anyone familiar with Microsoft Office software can use it. This SPS AMI can analyze over 100 MS/MS spectra per minute. This AMI comes with most of the software needed to do SPS, and it also includes a Microsoft Access template to make it easy to directly import the results into Access. The Access database can be filtered, searched, and queried.
This SPS software that screens for 240000 common compounds, determines adducts (e.g. Na+, NH4+, H+), subtracts blanks, and summarizes all of the data for importing into Microsoft Access, is launched as a "server" (or EC2) from our AMI whenever you want to use SPS. There are no high upfront costs or subscriptions, and it comes with a free 14-day trial.
Using SPS in combination with our Microsoft Excel Add-in, a scientist can transform accurate mass fragmentation data into models that are a rough approximation of the analyte that produced that data. This Add-in is a great tool for identifying unknown analytes. 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