Analytics Nontarget- Using replicates

Analytics treats each sample as an individual item in nontarget peak finding. However, the workflow could be greatly improved by using replicates for control or reference samples and for treated samples.  1) Replicate injections will demonstrate the RT shift of the system, which could then by automatically used to align potential peak matches among controls and test samples.  2) Replicate injections will demonstrate whether peaks are repeatable and detectable in each injection and flag peaks that are only detected in 1 or 2 injections out of 3. This will greatly reduce the chance for false negatives by increasing the probability that a small peak will be detected in at least 1 of 3 of the samples. The false positive rate could also be reduced by screening only compounds with 3 of 3 matches.  3) Averaging the peak area for controls and samples gives a more repeatable measurement of fold change, which can be used to filter the data. Because nontarget acquisition methods, by their nature, are not optimized for each unknown compound, response may not be as consistent as optimized targeted methods. Therefore, the average of replicate injections could be useful for statistical and fold change measurements.