ppmshift

ppmshift

this function will calculate new ppm from pH it will use the equation: ppm=(ppmacidph+ppmbaseph*10^(pH-pka))/(1+10^(pH-pka)); to calculate ppm shift in this pH compared with those in gissmo measured pH to shift the spectra. the shift is done by move the part moving out of one bounds to another bounds assumption: all peak shift are within ppm range/the baseline is random noise

Argument: spectral: the reference spetra baseph: ppm of the complete base form acidph: ppm of the complete acid form pka: pka of the compound, only two forms of compound (L and HL) is assumed. pH: the current pH ppm: the ppm vector pHmeasu: the pH where gissmo spectra is measured default 7.4 return: vec, the shifted spectral ppmnewshift: the ppm shift for the peak under corresponding pH

Typical next steps: visualizing the spectra or testing your method on the spectra

Tags: spectral simulation

References:

Tredwell, G. D., et al. (2016), 'Modelling the acid/base (1)H NMR chemical shift limits of metabolites in human urine', Metabolomics, 12 (10), 152.