Have you ever wondered why there was no systematic approach for identifying unknown compounds from a mass spectrum? Mass spectra, unlike NMR and IR spectra, have no frame of reference. Each fragment mass has to be interpreted in the context of other masses.
![Isotope electron calculator Isotope electron calculator](/uploads/1/2/8/3/128391475/431693616.jpg)
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- Note the isotope pattern at 122 and 124 represents the M and M+2 in a 1:1 ratio. Loss of 79 Br from 122 or 81 Br from 124 gives the base peak a m/z = 43, corresponding to the propyl cation. Note that other peaks, such as those at m/z = 107 and 109 (yes, they are small) still contain Br and therefore still show the 1:1 isotope pattern.
Fragmentation rules are useless if you do not already know what the compound is. Are you open to a new approach for identifying unknown analytes? If accurate fragmentation data is available in your laboratory, our patented pattern recognition software allows you to visualize your unknown molecule as being composed of underlying small 'subfragments' that show how the fragment ions are related to each other. (See the example above.) This pattern recognition software, now available as a simple and economical Excel® Add-In, uses the power of mathematics to rapidly transform accurate-mass fragmentation data into a structure-orientated graphical format. See other examples. Dan's book describes the theory of 'partitioning' and how this novel approach is implemented as a simple Excel Add-In. This book (free with Kindle Unlimited) is available on your local Amazon website: 'Mass Spectrometry by the Numbers'.
May 27, 2020 Calculator. Free for Mac lies within Productivity Tools, more precisely Calculators. The most popular versions among the program users are 17.0 and 2.4. The actual developer of this free software for Mac is BetaUnltd LLC. The program is sometimes referred to as 'Calculator Free'. Our antivirus scan shows that this Mac download is malware free.
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Isotope Pattern Calculator For Mac Pro
The Excel Add-In also includes mass spectrometric functions such as mass(), RDBE(), IsoCalc(), and Baserate() that are active in any Excel workbook, and hyperlinks to both the CompTox Chemistry Dashboard and Pubchem Compound. Also included is our new high resolution isotope calculator worksheet that plots the isotope distributions in color based on the selected resolution setting. (Isotope Worksheet). For a quick overview on how the Excel Add-In works, please see the approach used to extract structural information for chloramphenicol from its accurate-mass fragmentation data: Chloramphenicol Example. This MS/MS data is from MassBank Spectrum KOX00157, Institute for Advanced Biosciences, Keio University.
Radioactive Isotope Calculator
Have a huge number of spectra to analyze? For a very reasonable cost, you 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'
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