Correct Citation of enviPat:

Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015). Accelerated isotope fine structure calculation using pruned transition trees, Analytical Chemistry 87(11), 5738-5744.

Description:

The ISOTOPIC PATTERN CALCULATOR is a small linux tool for mass spectrometry. It calculates the isotope distribution for any given chemical formula or peptide sequence. To create the resulting graphs, you can use gnuplot. Isotope Relative Atomic Mass Isotopic Composition Standard Atomic Weight Notes: 1: H: 1: 1.007 825 032 23(9) 0.999 885(70) 1.007 84, 1.008 11 m: D: 2. Isotope Pattern Calculator calculates, displays, prints and exports isotopic ration patterns for neutral, single and multiply charged species. Isotopes (2) Note that the lightest isotope is also the most abundant one for these elements. Here is a list of the heavy isotopes, sorted by abundance: Isotope Mass Da% Abundance 34S 33.967868 4.21 13C 13.003355 1.10 33S 32.971459 0.75 15N 15.000109 0.37.

Fast and memory-efficient calculation of isotope patterns (fine structures) for up to very large molecules, based on three different algorithms. Subsequent convolution of isotope patterns with a peak shape function to theoretical envelopes (profiles). Based on envelopes, valley detection and centroidization/intensoid calculation. Allows for batch processing of chemical formulas and interpolation of measurement resolutions. Includes a wrapper combining all of the above functionalities. Furthermore, includes (1) a check for consistency of chemical formulas, (2) a check for molecules with overlapping isotope patterns, (3) a list of all stable isotopes, (4) a list of different resolution data sets for Thermo Orbitrap and QExactive high-resolution mass spectrometers and (5) a list of adducts formed during electorspray ionization (ESI).

enviHomolog:

Isotope Notation Calculator

A web-based GUI for homologous series detection is freely available under www.enviHomolog.eawag.ch.

Isotope Symbol Calculator

Isotopic Pattern Calculator

Isotope Pattern Calculator For Mac Keyboard

What is IPC?

IPC is a program that calculates the isotopic distribution of a given chemical formula. It gives the rel. intensities and the propability of the masses belonging to a molecule ion, fragment or whatever is represented by the given chemical formula. Furthernmore it can use GNUPlot to visualize the result. Only masses with a rel. Intensity bigger then 0.009% are shown. Additionaly ipc prints the overall number of peaks and the needed computation time.

The program uses an algorithm which computes the exact isotopic distribution. This leads to a large number of peaks which have very low rel. abundances. Even for a small molecule as Acetylsalicylic acid ( C₉H₈O₄, M_r=180.15) there are 1350 peaks but only nine of them have a rel. abundance higher then 0.01%.