Technical Overview

Method Manager for Streamlined
Statistical Analysis and Model
Building

Introduction
Advancements in data analysis techniques for analyzing mass spectrometry datapose new challenges for the customization of analysis workflows. The ability toautomate workflows capable of analyzing samples faster with newer algorithms,
minimal manual intervention and record the entire workflow in a concise manneris crucial to the efficient operation of laboratories. Agilent is therefore offering
simplified workflows for data transformation, normalization, quality control,
statistical analysis, and model building in Agilent Mass Profiler Professional (MPP)
software. The new Method Manager in the software allows the user to easily build amethod for repeated use. A method is a set of tasks required for analyzing a dataset.
This Technical Overview describes the development of an MPP method for mass
spectrometry data analysis.

Workflow overview
MPP enables the data analysis workflow for many
instruments including LC/Q-TOF, LC/TOF, GC/Q-TOF, LC/TQ,
GC/TQ, ICP/MS, etc. The acquired data is processed inAgilent MassHunter software suite for feature extraction andthe results are imported into MPP for statistical analysis.
The analysis workflow in MPP is streamlined using theMethod Manager.

Method Manager in Mass Profiler
Professional
Method Manager automates experiment creation, datafiltering, statistical analysis as well as model building inMPP. It allows the creation, execution, and monitoring of amethod. The user can drag and drop the tasks of choice inthe drawing area to create a method. Advanced features
like normalization and missing value imputation can also beconfigured from the same interface. The tool allows methodcreation with any number of tasks in any operational order.
For example, a method starting with experiment creation
can go to data filtering and statistical analysis, as well as tofold change analysis. It can even be edited to add additionaltasks like clustering, correlation, and model building. Figure 1
shows the user interface for creating and running a method in
Method Manager.

Figure 1. Method Manager in Mass Profiler Professional. The left panel shows the list of already created methods. The right panel shows the tasks in the selected
method created by drag and drop of tasks from the central panel.

2Method Manager in MPP enables different combinations oftasks to be run in an automated manner. For example, twodifferent workflows can be created for model building as
shown in Figure 2. The results of these workflows are savedin MPP after method completion. The ability to run several
workflows in parallel significantly saves time and minimizes
the possibility of error without operator intervention.
The parameters used in automated analysis at each step canbe saved in a report. This significantly improves the simplicityof the entire workflow and enhances the user’s capabilityto record information accurately. The method can also beshared to ensure repeatability of results.

AAutomated classification analysis using
MassHunter Software Suite
Building a classification model in MPP includes steps suchas data transformations, normalizations, filtering, statisticalanalysis, and selection of an appropriate class prediction
algorithm. These can be automated using Method Manager
as demonstrated earlier. In specific applications such as foodauthenticity where the workflow includes classifying unknown
samples, further routine analysis can be performed by Agilent
MassHunter Classifier software. The complete workflow isillustrated in Figure 3.

BCFigure 2. Monitor tab of Method Manager. (A) Multiple workflows in Method Manager. Two workflows are created using different sets of tasks. The color in theboxes indicates the progress of a method. Blue indicates finished tasks, yellow indicates tasks in progress, and white indicates tasks yet to be completed in thequeue. (B) The progress bar shows the percentage completion of the method. (C) The table provides details on method scheduled, start, and end time along withproject information.

3

Data acquisition on LC/Q-TOF, GC/Q-TOF or LC/TOF

Batch Feature Extractionin MassHunter Profinder

Automated statisticalanalysis and model buildingin Mass Profiler Professional

Routine classification of
unknown samples inMassHunter Classifier

Figure 3. Method development workflow with classification data.

Conclusion
The simplified configuration of a method, its repeatability,
and the ability to easily share the method ensures consistentresults. Users can create custom workflows by selecting
appropriate algorithms based on their interest. The one-click
solution to capturing all the analysis parameters in a single
report further enables quick referencing for any future need.
Thus, the newly introduced method development significantly
improves the turnaround time required for a fast and reliable
solution to differential analysis.

www.agilent.com/chem
DE.3175925926
This information is subject to change without notice.
© Agilent Technologies, Inc. 2020
Printed in the USA, November 3, 2020
5994-2715EN