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Automated calculation of molecular weight of chemical compounds would provide savings in time and effort, especially in handling large number of compounds common in chemical or biotechnology workflow. In this work, a molecular weight calculator was developed using MATLAB and is capable of handling the chemical elements: carbon, hydrogen, oxygen, nitrogen, phosphorus, and sulphur that constitute organic compounds common in biotechnology. Such compounds would typically come across as either substrates or products of fermentation, where automated calculation of molecular weight would feed into mass/charge calculations that facilitate workflow involving their mass spectrometric detection. Specifically, chemical formulas of molecular ion are necessary information for identifying particular mass peaks in mass spectrometry, to which automated molecular weight calculation would greatly simplify peak identification. Thus, the molecular weight calculator developed in this work could be used as a subroutine for more complex software that provides identification of mass peaks in mass spectrometry workflow detecting organic compounds in fermentation.
This is a preprint describing a software.
Software for molecular weight calculator
This is a zip file comprising the different MATLAB m files that together function as a molecular weight calculator.