Qualifiers

A qualifier is a confirming ion on a quant. The expected ratio is Percent: qualifier response ÷ quant response × 100. The measured percent uses the same response as quantitation (area, or height when the analyte quantifies by height).

Expected percent

New qualifiers start at 100 percent until you set them. You can type the percent on the qualifier, update it from samples, or add an ion from a spectrum.

Method → Qualifier tolerances… is the general table. A qualifier uses that table when Use general tolerance is on (the default). Otherwise it uses its own Tolerance.

The default table is GCMS(EI):

Expected percent	Tolerance
above 50	10%
above 20	15%
above 10	20%
otherwise	50%

China GB is 20 / 25 / 30 / 50 for those same bands. Other is 30% in every band. The most specific band that the expected percent falls into is the one that is used.

When the quant’s tolerance is relative, the deviation is (measured − expected) / expected × 100. Otherwise the deviation is measured minus expected, in percent points. The qualifier passes when the absolute deviation is less than the tolerance.

How a failure is shown

Each qualifier is flagged OK, Too low, or Too high. The result counts passed and failed qualifiers. Q (qualifier match) is a 0–100 score from the set of expected and measured ratios. A missing qualifier peak sets Q to 0.

Identity passes when Q is at or above the quant’s confirmation threshold even if a ratio failed. Below that threshold, failed ratios fail identity. The Outliers text includes the identity failure and the Q value. Limit groups can also require a minimum Q, a minimum number of passed qualifiers, and a maximum number of failed qualifiers. Those limits are separate from the confirmation threshold. See Checks.

A failed identity does not delete the concentration, but the result is not eligible for automatic sample-key reporting. See Sample keys.

Optional Min co-elution on the qualifier flags the co-elution score when it is set.

Updating qualifier ratios

Update → Selection → Qualifier ratios uses the analytes and samples in the focused grid. Update → All analytes → Qualifier ratios uses every analyte. The dialog title is Update qualifier ratios. It previews the rows that have a measured ratio. Apply writes the average.

The new percent is the average of the measured qualifier percents on those samples, for that qualifier. Each measured percent is qualifier response ÷ quant response × 100 on the result that belongs to that quant (not the other quant’s selected result). Area or height follows Quantitate by height on the analyte. There is no separate “average the heights but keep areas” switch.

If you opened the preview from a quant-key subset, only those quant keys are written. Update all stays inside that subset. Update selected writes the analytes you select in the preview. Qualifiers on quants outside the subset are left alone.

The tolerance table is not changed by this command. The new expected percent may fall in a different band of the general table the next time you quantitate.

AcqKey. After the percents are written, the analyte’s acquisition key is overwritten only when every sample that contributed a ratio shares one effective acquisition key. If those samples have different keys, the key is left unchanged.

Edit → Undo undoes review actions (approve, zero, undo manual integration). It does not roll back Update → Qualifier ratios. Save a copy of the method first if you may want the old percents back.

Add qualifier from spectrum

In Channels, select an ion on the spectrum (or a data-file row) and use Add from spectrum. That adds the selected spectrum ion as a qualifier on the current quant, or on the first quant. Double-click can add the ion as a method channel. This sets the ion; it does not average a ratio from the batch. Set or update the percent afterwards.