Project Management Capabilities

Method development projects can generate a huge amount of data. It can be difficult to understand the rationale behind method development, or even understand which experiments were performed. Organizing all of the information can be a challenge. Multiple detectors may be used concurrently, such as LC/MS, LC/UV, and others, and a single injection can create several large data files. The burden is on the chromatographer to extract and summarize the retention time information for each injection, manage the data, interpret the results, and understand the implications for the overall project.

Project Management as part of ACD/AutoChrom can help you keep track of all information associated with a project. Injections, retention times, and samples are summarized as you work, and you can see a clear progression of methods. With Project Management, you can:

• Summarize your results in a Peak Table
• View chromatograms and spectra within the interface
• Organize your data in a hierarchical fashion;
  • Project: The overall method development project
    • Wave: a group of experiments designed to optimize one or two variables at a time, e.g. stationary phase selection, or gradient optimization
      • Experiment: A particular set of separation conditions
        • Subsample: Multiple subsamples may be analyzed within an experiment. See 'Composite Samples' below.
          • Injection: Replicate injections of the same subsample.
            • Detector: Multiple detectors (e.g. MS, DAD) for a particular injection
• Collapse or expand the Peak Table to review each level of information
• Automatically link to the raw data files, and reprocess them with ChromProcessor or MS Processor if necessary
• Reconcile peaks across detectors, or across samples
• Automatically update all related files with chemical structures
• Ignore irrelevant peaks without deleting the information from the dataset

Work with Composite Samples

Many chromatographers develop methods using composite samples, where the analytes to be separated by one method are spread across several physical samples. For example, in forced degradation work, the parent compound may be degraded by heat, light, acid, and peroxide. A sample is prepared for each degradation condition, but all degradants need to be separated by one method, regardless of the degradation pathway. All of these subsamples may be combined into a single composite sample, either by physically mixing the sample, or by pooling the resulting chromatograms for the subsamples, which is the simpler approach. Other types of chromatographers may work with composite samples made up of a sample, a reference standard, and a blank.

Project Management features help you work with composite samples. You can:

• View a composite chromatogram, for easy visualization of your results
• Summarize results in a peak table
• Identify shared and unique analytes between subsamples using MS-MAP and UV-MAP peak matching algorithms

The Project Management features are available with ACD/AutoChrom and ACD/Method Development Suite.