Methods for automatic peak finding in calorimetric data
In one embodiment, a method for automatically determining a position of one or more calorimetric peaks in a set of calorimetric data is provided. The method comprises a) providing a non-linear fit for the calorimetric data, b) calculating a residual by subtracting the non-linear fit from the calorimetric data, c) calculating an error based on the residual, d) comparing the error with a predetermined error, and e) providing another non-linear fit if the error is greater than the predetermined error.
1. A method for automatically determining a position of one or more calorimetric peaks in a set of calorimetric data, comprising:
a) providing a non-linear fit for the calorimetric data received from a calorimetric device;
b) calculating a residual by subtracting the non-linear fit from the calorimetric data;
c) calculating an error based on the residual;
d) comparing the error with a predetermined error;
e) providing another non-linear fit if the calculated error is greater than the predetermined error;
f) determining whether another peak exists in the calorimetric data based on the calculated error; and
g) displaying the non-linear fit for the calorimetric data on a visual display terminal.
2. The method of claim 1 , further comprising, calculating a molar entropy change or an area occupied by the calorimetric data.
3. The method of claim 1 , wherein calculating the error comprises calculating a root mean square error.
4. The method of claim 1 , further comprising, determining a position of a maximum residual of the calorimetric data.
5. The method of claim 1 , comprising inputting a determined number of peaks.
6. The method of claim 1 , wherein the non-linear fit comprises a polynomial fit, or a Levenberg-Marquardt algorithm.
7. The method of claim 1 , further comprising displaying the non-linear fit at various stages.
8. The method of claim 1 , further comprising repeating steps b) through f).
9. The method of claim 1 , further comprising determining a number of peaks in the calorimetric data.
10. The method of claim 4 , further comprising automatically comparing the maximum residual position with a library of calorimetric data.
11. The method of claim 4 , further comprising registering a position of the maximum residual.
12. The method of claim 10 , comprising accepting or rejecting the calculated data based on the comparison with the library of calorimetric data.
13. The method of claim 11 , comprising displaying associated physical phenomenon.