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Sample List???…. Do I need a Sample List??? Yes and here’s how to import one

So the basic element of data navigation and collection is a list of samples.

This list will identify the properties of the data collected and tell the system, what to do to and the names of the files collected or to be collected.

So TF has a couple of different ways to do this.

The first and easiest is to make a template of the defined sample grid you want to use. In TraceFinder, the user can define the columns that are displayed in both the data results and sample definition grids.

In Batch View or in the sample page of the Acquisition Mode/Wizard, right click the mouse in the grid and a menu dialog that opens up.

In that dialog , select “Export to CSV”. This will make a copy of the grid and the header lables is a file that can be opened by any editing grid application. The most common is Excel, but you could open in a text editor also.

Simply, open the file and for daily use just input  sample information in the template and save as a daily/batch .csv file.

A LIMS system, can create a .csv file in this same format  or even use a bar code reader to fill in certain fields even in Excel.

Once the sample input is done save the file as .csv and close the editor.

If  the file is still open in Excel,  MS Office will not let it be used by another program so TF can’t import it until it’s closed.


Right click in the grid and select “Import Samples”.

The Dialog below opens, then select the appropriate file.

The information contained in the CSV file will be inserted into the grid either at the end of the current data or where the index indicator is if that is the option selected in the drop down list below the browse section.

There is also a xml format that can be created fromat LIMS system that can be used, or if Xcalibur has previously been in use the .sld files can be utilized also. Any sample type that TF does not recognize will be set to the Unknown Sample type.

 

 

 

 

Enable/Disable Ion Ratio

In TF Methods Ion Ratios can be set but updated not to calculate if needed.

In this case the user may find that they have set up a sort of generic method with two confirming ions.

The body they are doing the work for requires only one as part of their data set.

The user can simply go to the method and select an ion and disable the calcualtion by unchecking the “Enable” box on the ratios page.

The ratio wont be calcualted and the chromatogram will not be displayed in data review or on reports.

The Sum of All Peaks

One of the key features of TF is the use of a compound being composed of multiple components.

So the gist, of it is that a specified compound can consist of up to 6 quantitative peaks, each of those can have up to 10 confirming ion ratio peaks.

So A compound can consist of up to 66 chromatographic peaks when using mass spectral data.

This means that you can visualize under the compound name quantitative peaks and their associated ion ratio confirming ions.

 

The compound is composed of these multiple peaks, which have summed areas. But they can be visualized separately. The total response of adding all the, lets say peak areas, is the total response of the compound. And by using the multiple quan peak feature, these chromatographic peaks don’t have to be at the same retention time. So if you were doing a chiral separation but wanted the total response, you would just make them individual quan peaks under the compound.

 

Now if you have coeluting peaks and want one big peak to represent your compound, then you can use the signal pane’s mass grid to accomplich this type of mass intergration.

All the responses are summed, but no individual visualizations.