"Partition Searching is now available for rapid screening of very complex samples." 15-Jul-2019
MathSpec has now launched Partition Searching on Amazon Web Services. For a very reasonable cost, users can rapidly screen very complex samples. This is especially useful for food safety and environmental applications, but it can also be used with our Excel Add-in to decentralize data analysis in central service laboratories. A brief description is attached here: "Partition Searching"
"MathSpec at ASMS 2019 in Atlanta" 03-Jun-2019
MathSpec's Dan Sweeney was honored to be a co-author on a poster presented at ASMS in Atlanta with co-authors Imma Ferrer, E. Michael Thurman, and Jerry A. Zweigenbaum. This poster illustrated the critical importance of optimizing DDA (data dependent analysis) parameters prior to analyzing samples. By optimizing the mass spectral parameters, taking into account the downstream Agilent Decision Engine and Partition Searching operations, twenty aqueous environmental samples were screened very rapidly. Here a huge dataset of over 37000 MS/MS spectra was obtained and analyzed. This approach is especially useful for food safety and environmental applications. The poster is attached here; it eventually will also be available in the ASMS 2019 Proceedings: "Rapid Non-Targeted Screening of Aqueous Environmental Samples Using Auto MS/MS"
"Mass Spectrometry by the Numbers, Identifying Small Molecules from Accurate-Mass Fragmentation Data" 15-Nov-2018
Dan Sweeney's new book on mass spectral identification was recently published. This book describes the theory of "partitioning" and how this approach was implemented as a simple Excel Add-In. The book has many examples. This book can now be purchased on the Amazon website: "Mass Spectrometry by the Numbers"
Similar Partition Searching 08-Oct-2017
Rational Numbers Search was moved from our own MathSpec server to Amazon AWS. This increased CPU power now makes in possible to search every MS/MS spectrum in a chromatogram. Contact us now for your free two-week trial. To see exactly how Similar Partition Searching (SPS) works, please view our short MathSpec YouTube Video on SPS.
Similar Partition Searching 4-28-2016
Rational Numbers Search has been moved from our own MathSpec server to Amazon AWS. This increased CPU power has allowed us to also add simultaneous searching for similar compounds.
New Capabilities Added 02-19-2016
Two new worksheets have been added to the Excel Add-In.
The first worksheet is a summary of all of the elemental compositions of all assigned fragments. With built-in filters for each parameter, this makes it much easier to sort through the results that have a large number of possible molecular formulas.
The second worksheet is a high resolution isotope calculator that tabulates the expected masses of the first and second isotopes. The isotopic patterns of the first and second isotopes are then plotted in color in a normal distribution based on the selected resolution setting. (example here)
Excel® 2016 11-25-2015
The Excel Add-In is compatible with Excel 2016. Use the installation video (MathSpec YouTube) for Excel 2013.
SubFragment Color Change 11-9-2015
Based on feedback, the color of the fourth subfragment has been changed to a shade of purple, making it easier to distinguish from the other cells.