Organic, Medicinal and Pharmaceutical Chemist
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about 1 year ago
Dear Dr Mishra, Your program MolE is extremely useful. Congratulations and thanks.
I have been using it routinely. Today I have had the surprise to see that the monoisotopic [M+H]+ values are not calculated. The result is NaN.00000 while the corresponding [M-H]- value is correctly given. Could you check if I am doing something wrong or is that the program has a failure in this respect.?All other values calculated by the program seem to work properly.
Thank you for your consideration. Yours sincerely, Joseph Parello Ph.D., Pharmacology, Vanderbilt University, TN, USA
about 1 year ago
Dear Prof Joseph,
Thanks for using the tool and posting your valuable comments. I have checked it just now and all calculations are working fine including [M+H]+ values.
If there is the problem with particular molecular formula’s please send me a screenshot of the results window.
Thanks again,
With Best Regards
RC Mishra
about 4 months ago
I tried to calculate the mono isotopic mass of Heme. Unfortunately, Fe (Iron) is not listed in the list of elements. It instead takes F (Fluorine) gives wrong numbers. Could you please add Iron as one of the elements. Thanks.
about 4 months ago
I tried to calculate the monoisotopic mass of Heme using MolE – Molecular Mass Calculator v3.0. Unfortunately, Fe (Iron) is not listed in the elements list, so it takes F (Fluorine) and calculates. Would it be possible to add Fe to the list of elements? Thanks.
about 4 months ago
I tried to calculate the monoisotopic mass of heme. I found that Iron (Fe) is not listed in the elements list and instead it takes Fluorine(F). Would it be possible to add Iron into the list of elements? Thanks.
about 4 months ago
Hello Mr Kumar,
Soon, we would be modifying the code with the incorporation of molecular weight of Iron (Fe) so that it could be useful for the calculation of iron containing compounds. Thanks for your visit and using the tool.
–
RC Mishra
about 4 months ago
Dear Mishra ji,
I tried to calculate the mono isotopic mass of heme. As Iron is not included it takes Fluorine and calculates. Could you please ad Iron as one of the elements to your calculator. Thanks.
about 4 months ago
Dear Mishra ji
I now see that you have included Iron in the list of elements and it gives a mass of 55.93493 Da. However, we know that Iron has several isotopes. Therefore, the mono isotopic mass calculated fro heme comes out to be incorrect. Could you please add all the isotopes and their natural abundace so that your program becomes complete.
Thanks in advance
about 4 months ago
Natural Isotopic mass distribution of Iron
Isotope Mass Natural abundance
(atom %)
54Fe 53.9396127 (15) 5.845 (35)
56Fe 55.9349393 (16) 91.754 (36)
57Fe 56.9353958 (16) 2.119 (10)
58Fe 57.9332773 (16) 0.282 (4)
The above data is from CRC hand book
about 3 months ago
We would try to incorporate these shortly!