Compound groups in the MassHunter Productivity App can drastically improve operational efficiency by enabling bulk operations and limiting review scope. A user can take advantage of compound groups in the following ways:
1. Consolidate Methods
Currently in MassHunter, in order to acquire different sets of compounds using the same acquisition parameters, it is necessary to maintain separate acquisition methods with the duplicated acquisition information. Similarly, if you only wanted to review a specific set of the acquired compounds, you would need to maintain a separate analysis method and reanalyze the results with the limited method so that only the compounds of interest would be visible. With compound groups in the Productivity App, all you need to do is maintain a single master acquisition and master analysis method that contains all compounds that can be acquired and analyzed. Then, through the app interface, you can organize the compounds into one or more compound groups. Finally, with these groups in place, you can selectively acquire a group of compounds or selectively review a subset of the acquired compounds, as discussed below.
2. Select Compounds for Acquisition by Group
If a master method contains more compounds than will ever be acquired at one time (due to coelution interference, for example), then compound groups can be configured to break the method into two or more sets of compounds. By clicking on the group buttons, you can filter your view of the entire compound set down to specific groups, and simply click the select all box to add only those visible compounds for acquisition. This greatly improves the speed at which you can build up exactly the acquisition list you want:
3. Specify Analysis Parameters by Group
Similarly to selecting all compounds in a group, you can also apply analysis parameters to just the compounds in a group. To do so, filter the selected compounds by selecting a group filter button, fill in the analysis parameters for one compound, then click the button to apply the analysis parameters to all visible compounds:
4. Limit Review Scope to Required Compounds
Compound groups can drastically reduce the number of results to review by limiting the available data to only the relevant compounds. For example, lets say you have a customer A that wants to test for all compounds in a method, and a second customer B that is only interested in a subset of the compounds. You can add both samples to the sequence and add the group the defines the subset of compounds to the sample from Customer B:
When you do this, you must still set up the selected compounds and analysis parameters. Regardless of the groups added to the samples, all selected compounds will be acquired and analyzed for all samples. What the groups define are the relevant compounds for that sample that will be shown when the results are opened in the App. So in the review page, by default, only the compounds in the "Subset" group will be visible for Customer B's sample. Because no groups were defined for Customer A's sample, all analyzed compounds will be displayed. In this way, you can avoid reviewing results that your customer does not care about while still optimizing your sequence set up to test as many target samples as possible. If you still want to see all results, you can click the following button:
All other sample types, by default, will display the union of all compounds in the added groups. This means that if Customer A's sample also had a compound group, then the Blank and Calibration samples would only show compounds that are in Customer A Sample's group, in Customer B Sample's group, or in both. If a sample does not have a group defined, then all other sample types will display all of the analyzed compounds.
If there are already compound groups in the acquisition method, they will be imported when the method is added to the app (see Considerations when Adding Custom Methods to the MassHunter Productivity App). If groups need to be created from scratch, we recommend assigning compounds to a group by importing a CSV of compound names. If a group is to be a superset of other compound groups, we recommend populating the smaller groups first, then merging the smaller groups into the larger group.