MultiTrace Options

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MultiTrace 3: Manual

Contents

User Interface

image:Tutorial-OptionsUserInterface.png

Workflow

query on quit

You can quit MultiTrace by pressing the Esc key, by choosing close from the system menu in the upper left corner of the main window (program icon), by clicking the close icon (cross) in the upper-right corner of the main window, by double-clicking the upper-left corner of the title bar, by pressing Alt-F4 while the main window is active, or by right-clicking the icon in the taskbar and selecting close window.

  • If "query on quit" is checked, MultiTrace with prompt you with a dialog and you can decide to quit or to continue to work.
  • If "query on quit" is unchecked, MultiTrace will immediately quit without further dialogs.

Please note that a result file for the current sample file is generated in either possibility. You will not loose any sample evaluation results if you decide to uncheck this option. You do not need to click save manually, but if you do anyway, MultiTrace knows whether it needs to save again or not, and avoids unnecessary redundant result files.

query calculation, if not given

MultiTrace usually takes the calculation data, i.e. dilution factor and weight factor, from the raw data file, e.g. filename, sample name or misc info. See Reference Manual: Processing for details.

  • If checked, MultiTrace will show a dialog if it was unable to extract the calculation data from the raw file, so that you are warned of the failed data extraction and can edit the values directly.
  • If unchecked, MultiTrace sets the dilution factor to 1 and the weight factor to 1000 without warnings and dialogs.

evaluation result blocks integration

  • If checked, MultiTrace does not allow any changes to parameters with an evaluation other than unknown. This prevents you from accidentally modifying a parameter you already decided about. In order to re-integrate or assign another reference you need to first reset the evaluation to unknown by clicking on the appropriate result button or pressing the key '0' (zero).
  • If unchecked, you can re-integrate and re-assign references whenever you like, no matter whether you already assigned an evaluation result or not.

auto-move to next parameter

  • If checked, MultiTrace automatically selects the next parameter after assigning an evaluation. This drastically speeds up the routine analysis. If you assign the evaluation unknown, the same parameter keeps being selected, because this usually done in order to work with that parameter.
  • If unchecked, you need to select the next parameter manually. You can do this with the cursor key arrow down of your keyboard, by turning the mouse wheel, or by clicking on the result table.

user interface

mark retention time with vertical line

  • If checked, MultiTrace shows a vertical line at the peak position of the first ion trace. Thus, you can easily see, whether the other ion traces' peaks are at the same retention time, even if being in the side-by-side mode of ion traces.

You may toggle the orientation of ion traces using the screen layout dialog or by pressing the "w" key.

show LoQ in trace graph

  • If checked, MultiTrace shows the LoQ value in the ion trace graphs. If you need to know the LoQ, you might use this feature to save the space of the corresponding LoQ column in the result table. In addition, the LoQ value is directly below the calculated sample concentration value for easy comparison.

The LoQ is given in the method definition file. In the future, it might be a desirable feature to query the currently valid LoQ from the LIMS system.

show result in trace graph

  • If checked, MultiTrace repeats the evaluation result (like "pos", "neg") in the ion trace graph. This feature is mainly included because of downward compatibility for users of MultiTrace 2.

Usually, this option is not necessary. The evaluation result is also shown in the result table and reflected by which evaluation button is pressed down directly above the ion traces.

integration

use step integration for reference

  • If checked, MultiTrace creates step-like integrals for the reference profile, if applicable.
  • If unchecked, MultiTrace only creates linear integral baselines.

use step integration for sample

  • If checked, MultiTrace creates step-like integrals for the sample profile, if applicable.
  • If unchecked, MultiTrace only creates linear integral baselines.

calculate integrals using Gaussian

Default: Unchecked.

  • If checked, MultiTrace uses the smoothed ion trace instead of the extracted raw data ion trace.
  • If unchecked, MultiTrace displays the smoothed trace, but uses the raw trace for integration anyway.

If ion traces are very noisy and jittery, MultiTrace can calculate and display a smoothed trace. For smoothing, MultiTrace employs a Gaussian average algorithm. You can toggle this feature on/off by pressing the key "g" (like Gaussian). Sometimes, smoothed traces enable better estimation for reasonable integration anchors.

This checkbox determines whether, if unchecked, you use the smoothed trace only visually and MultiTrace will calculate the integral by using the real raw data anyway or, if checked, MultiTrace will visualise and use the smoothed trace for calculating the integral. Between smoothed and raw trace integrals may be some percentages difference. However, the Gaussian algorithm usually offers good reproducibility.

We recommend to establish clear guidelines in your laboratory, when and if Gaussian smoothing is allowed to be used or not.

open dialog sample evaluation color

  • If first option is selected, the open sample dialog shows a sample in green, if the last saved result file is green.
  • If the second option is selected, the open sample dialog shows a sample in green, if any result file is green.

select which parameter after open

  • first parameter simply selects the first parameter of the method definition file. This is reasonable, if you routinely work one sample after each other and want to begin each sample with the first parameter.
  • currently selected is reasonable if you open several samples after each other and want to check a certain parameter in each of them (rather than work through all parameters).
  • saved parameter is reasonable if you want to return to exactly the position you left the sample. This is ideal to continue work on unfinished samples or to indicate to a co-worker which parameter of this samples needs a checking. -- Samples opened from scratch start with the first parameter anyway. In most cases saved parameter is the most widely applicable option here (default).

trace graphs

auto-zoom level

The auto-zoom feature enlarges the blue sample trace in relation to the red reference trace, so that even if the reference is much more concentrated, the blue trace is zoomed with a reasonable and analysable factor. The enlargement factor is given in blue in the lower left corner.

This option sets the level to which the blue trace is enlagerd. The default is 40%, which means, that usually the blue trace reaches up to 40% on the visual ion trace graph.

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