Multiple calibration level and % residual error on each point.

Do you mean the vertical distance between each point and the curve? If so, theoretically it shouldn't be too hard, but practically it is if you don't know what type of curve it will be beforehand. I'm unaware of any features that allow you to do this easily, but there may be some. What I have done previously is save the calibration curve constants, then use those along with the calibration curve type to calculate it. It will be much, much easier if you know that it will only be a specific type of curve (e.g. linear). You can follow the steps below:

1. Filter for the last calibration injection within the bracket for this curve (if you are using the default bracketing mode) using a group.

2. Save the curve coefficients (CalibCurve_A_Coefficient, CalibCurve_B_Coefficient, and CalibCurve_C_Coefficient), which you should be able to find in the variables. Save them with a scope of Compound_Name.

3. Make a table and filter for Sample_Type=1, repeat by column (by group or by the table repeat)

4. In one of the columns, use the Area (or concentration depending on which is on the x axis) along with the coefficients to calculate where the curve predicts and subtract that from the concentration (or area depending on which is on the y axis). For example, if your plot has area on the y axis and concentration on the x and the curve is linear your formula would be =Peak_Area - (CoeffA(Compound_Name)*Compound_CalibAmount+CoeffB(Compound_Name)), where CoeffA(Compound_Name) and CoeffB(Compound_Name) are the previously saved variables for the coefficients.

This will be complicated by having multiple curves for one compound within the sequence so you will need to adjust some things if that is your case. In my case I allowed all types of curves, which requires a big if statement and a few numerical checks beforehand, but trust me when I say you want to keep it simple if at all possible.

Good luck!

-Cole

Thank you Cole, I will try that. Basically, I want the % deviation of each point that are in my calibration curve. So I think you got it right. I will try it next week and comeback to you if it works.  Thank you again. 

Hello,

As I said unless you want to recalculate them using CC or in IR the residual values are only available in the calibration table object. Those values are not available as individual field variables that you can add to any table. That calibration table object is custom and has limited properties. I saw another post with a question about sorting in email, but you may have found the answer and updated this post. If not and I just missed it the Sample_CalibrationLevel field is what you wanted to sort. 

Marty

HI Martin, 

thank you for your response. I will try to get a try with the calibration table so I can at least have the % residual of the mean value. 

Yes the first post initially ask how to sort and perform statistic on each curves points anf I found it later so I change the post.

Would it be diffucult to create CC for having % residual on each point knowing that I have 60 target compounds? 

JF Fortin

Hello,

Here are the residual calculations I did for another project. Please note these calculations are done against the final calibration in the result set. It will calculate the individual residuals for all compounds in all standard injections against the calibration results from the last standard. This means it will not produce residuals for brackets or other intermediate calibration blocks results. It should work for most workflows as typically the calibration is done as one block at the top of the sequence. It will include historical data if you do not clear the old values. 

Marty

thank you Martin I will take a close look at this. I try the calibration table and so far, it's doing ok even if the residual is based on the average. I didn't check for QC curve point yet. 

I need to get more involved in custom calculations. 

You seem pretty good at it. Do you offer formation or consultation ? We have tried to work with a Florida private consultant recommended by Agilent Canada, but you were the person that find how to calculate % recovery for QC and Spike for 64 different compounds. 

The consultant wasn't able to find how to do it after one week. 

I know William Cody and he knows you as well. 

Let me know if it's possible. 

I am more like a application chemist that develop and validate analytical procedure but you help me a lot with openlab CDS. 

Check that on your side and come back to me with possible options. 

I must admit that I looked at your CC files and for me it's like chinese. lol

Hello,

I do work with customer's on custom reporting and calculation projects, typically this is for client server installations, but we can work with smaller environments. We also offer classes on IR reporting and custom calculator. You would need to talk to Agilent sales in your area about possible solutions. 

Marty

Ok I will check with my sales representative here. Can I mention your name, because I don't know if you remembered you were the one who help me regarding the calibration curve and QC % recovery with a variable with 64 target compound. Agilent Canada was hiring a consultant from Florida and he didn't find what you have told me to do. 

I think you are the best guy for us in future. 

We will migrate into client server on February or March 2024. 

Ok I will check with my sales representative here. Can I mention your name, because I don't know if you remembered you were the one who help me regarding the calibration curve and QC % recovery with a variable with 64 target compound. Agilent Canada was hiring a consultant from Florida and he didn't find what you have told me to do. 

I think you are the best guy for us in future. 

We will migrate into client server on February or March 2024.