/****************************************************************/
/*	caltemp		10.07.2012			*/
/****************************************************************/
/*	Short Description :					*/
/*	Calculate temperature of the sample based on chem. shift of H2O        */
/*  referenced with respect to internal DSS          */
/*  Reference for the trend (valid in 0-80 oC range):
/*  Hoogen, Y. T. van den, et al. (1988) Eur. J. Biochem., 171, 155-162.     */
/*  Reference for dependendence of H2O chemical shift on pH and salt concentration */
/*  Wishart, D. S.,et al. (1995) J. Biomol. NMR, 6, 135-140. */
/****************************************************************/
/*	Keywords :						*/
/*	temperature, calculation			*/
/****************************************************************/
/*	Author(s) :						*/
/*	Name		: Józef Lewandowski			*/
/*	Organisation	: University of Warwick			*/
/*	Email		: J.R.Lewandowski@warwick.ac.uk		*/
/****************************************************************/
/*	Name		Date	Modification:			*/
/*	jrl		  100712	created				*/
/****************************************************************/
/*
$Id: caltemp,v 1.0 2012/07/10 13:36:16 eng Exp $
*/

double dh2o=4.7, pH=5.5, saltmM=50, Tsamp,Tsamp1;
char answer[8];


GETSTRING("Have you calibrated the DSS methyl peak to 0.0 ppm (yes/no)?", answer) 
 if ( !strcmp(answer,"yes") || !strcmp(answer,"y") )
 {

GETCURDATA

GETDOUBLE("Chemical shift of H2O: ",dh2o)
GETDOUBLE("pH : ",pH)
GETDOUBLE("Salt concentration (mM) : ",saltmM)

Tsamp=470.7-93.8*(dh2o-0.002*(pH-7.4)-0.009*(saltmM/100));

    if (Tsamp > 52)
    {
  	Tsamp1=568.8-115.8*(dh2o-0.002*(pH-7.4)-0.009*(saltmM/100));  	
		Proc_err(DEF_ERR_OPT,"Sample temperature is %3.1lf +- 0.5 oC", Tsamp1);
		ABORT;
    }
    else
    {
    Proc_err(DEF_ERR_OPT,"Sample temperature is %3.1lf +- 0.5 oC", Tsamp);	
    ABORT;
    }
  }
  else
 {
 	QUITMSG("Set the methyl DSS peak to 0.0 ppm using .cal and then run the macro again.");

QUIT