enviPat Web 2.2
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.
http://pubs.acs.org/doi/abs/10.1021/acs.analchem.5b00941
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).
A web-based GUI for homologous series detection is freely available under www.enviHomolog.eawag.ch.
enviPat web is a non-commercial software workflow distributed by Eawag Dübendorf. enviPat web is used at own risk. Neither the authors nor the distributor is liable to any hard- or software damages, data losses and false inferences caused by using enviPat web or any associated software parts. All warranties concerning the use of this software are disclaimed. Technical support for the program usage is not mandatory. Publications using enviPat web are obliged to cite enviPat web correctly. We try but do not warrant that the enviPat web files available are or will be free of infections or viruses, worms, Trojan horses or other code that manifest contaminating or destructive properties. The user is responsible for implementing sufficient procedures and checkpoints to satisfy the particular requirements for accuracy of data and data input and output.
You must upload your LC-MS data as a .csv formatted file. In such a file, each row represents a distinct (i.e., picked) LC-MS signal peak. In turn, the three columns in such a file represent the mass-to-charge ratio (m/z), the measured intensity and the retention time (RT) of each peak, respectively. Note that intensities are not involved in the detection procedure; dummy values are thus allowed; the column must however not be missing. Please compare with the below provided example peaklist.
envipat -> martin.loos((.))alumni.ethz.ch
envipat web -> gerberch((.))eawag.ch
2016 Eawag www.eawag.ch, Dübendorf: Martin Loos, Heinz Singer, Christian Gerber.
The results are stored in csv files listed below:
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.