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Analytical Insight

Here's one last example. Many laboratories routinely analyze water samples for a whole array of ionic constituents. It is inherent within any type of measurement that a certain amount of uncertainty will be introduced. All that can ever be done is to try to minimize the uncertainty -- you can never eliminate it. Many questions come up in this type of work. For one, is the sample well characterized (i.e., did you measure all the important anions and cations)? Second, if you are sure that the system is well characterized, how can you check to see that your analytical error is within reason? Finally, are organic solutes present in your sample?

One of the first checks that researchers perform on a sample is for ion balance. This is basically just an accounting of all the positive (cationic) and negative (anionic) charges in the system. In the actual system, the positive and negative charges will always balance each other out. This is the principle of electroneutrality. But in measured samples the introduction of analytical error will make this hard to observe. Usually a charge discrepancy that less than 10% of the ionic strength of the solution is considered good.

Here's the problem: One can't just calculate charge discrepancy by adding up all the total metal concentrations and subtracting the total ligand concentrations. Remember the system described above includes metal complexes of all types. Each complex contributes its unique charge to the system. So this is another example where knowledge of chemical equilibrium would be useful. If you know the concentration of each dissolved complex, you can calculate the charge discrepancy fairly easily.

Not only can the charge discrepancy function as a screening criteria for chemical samples, but it can help flag when to include additional ions in a suite of analyses or to help identify the presence of organic ion in waters.


 
 
 
  Sept-2007 Vista compatible, 32-bit, version 4.6 is released.

May - 2002 Version 4.5: Thermodynamic database is upgraded, documented and conforms to USEPA standards.  All reaction data is referenced.

Sept - 1998 Version 4.0: Windows, 16-bit version released.  Numerical stability locked in for wide range of chemical conditions.  New report writing features. Titrations, sensitivity analysis, processing of huge datasets now possible.

June - 1992 Version 3.0: DOS, 8-bit version is released. First spatial user interface for MINEQL. Tableau view of input data.  Object oriented management of output data to fit any application. MINTEQ data is included.

Prior to our work:

Late 1980's USEPA combines MINEQL numerical code and the USGS's WATEQ thermodynamic  data to produce MINTEQ.

1987 At MIT, Dave Dzombak collects Two Layer surface complexation data for a wide range of aqueous ions on FeO

Early 1980's The USGS develops a chemical equilibrium program called WATEQ. Their work continues throughout the decade to provide critical review of thermodynamic data.

1980 MINEQL "+Stanford" (because of the work at Stanford University) provides electrostatic surface complexation reactions within MINEQL.

1975 MINEQL is developed at MIT, by John Westall and Francois Morel. The FORTRAN program uses a generic tableau approach to describe equilibria and mass balance in aqueoous systems.

1972 REDEQL is developed by James Morgan and Francois Morel.  First chemical equilibrium program with a vast scope of application. Becomes the prototype for MINEQL.