Automated Method Development System software

There are several software and automated systems for HPLC method development and optimization, such as Drylab , Chromsword , and ACD/AutoChrom MDS, and others (43 7). Their principles can be applied to UHPLC. In addition. Waters Corp. (Milford, MA) has recently promoted Fusion Method Development software. Fusion Method Development software from S-Matrix integrates seamlessly with Water s ACQUITY UPLC and Empower 2 Chromatography software to automate method development. The software automatically generates instrument methods and sample sets. Another feature of this software is to visualize data by statistically fitting the results. However, it cannot generate simulated chromatograms at predicted conditions, like Drylab can. 

A word of warning if you are planning to do automated methods development. The HPLC system you buy will generally dictate the type of methods development software that is available to you this is not an add-on procedure that you can purchase at a later time, except from the manufacturer of your system computer. If you are contemplating a need for this technique, I would recommend strongly that you talk to other people who are already successfully doing this type of work and find out their HPLC system source and buy from the same place. 

A number of computer software packages are available to the analyst to assist in the planning and execution of both method development and validation experiments. The attraction of these systems is that they can automate the validation process from planning the experiment to test execution to the presentation of the data in a final report form. 

The advantages of on-line automation are the achievement of time savings in relation to the chromatographic method development time. The software can make decisions at any time of the day or night and can immediately communicate this information to the instrument after the completion of the experiment. There is also a more subtle benefit to the link of optimization software to the chromatography data system. Method development wizards with drop-down menus/user-defined fields can simplify the process of configuring the instrument sequence/method prior to a method development session. 

Table 8.6 provides descriptions and estimated costs for a number of software and automated systems for HPLC method development and optimization. The reader is referred to some key references1 12 and the vendors websites for further details. Examples on Dry Lab simulation, the first and the mostly widely used software, are shown in the case studies (Sections 8.8.1-8.8.3) of this chapter. 

Method development is a challenging and time-consuming process requiring much experience, creativity, logical thinking, and experimentation. With all the software and automated systems available today, method development is still... 

Detection of a target analyte may be tedious with GC-SIM because signal interference may conceal the signal. A method for mass spectrum extraction of GC-MS data has been incorporated into an automated software program developed by the National Institute of Standards, called Automated Mass Spectral Deconvolution and Identification system (AMDIS). The LEGO corporation has also developed a software program used to resolve overlapped signals from GC-TOF-MS. 

When a method for HPLC is developed, it should be noted that each of the parameters that will be discussed is in no way isolated from one another and that any changes in the process should be made in a systematic manner. Automated systems are available to assist with the method development process and examples of these will be discussed as well. However, before any software programme is used, it is necessary to have an understanding of the processes involved in order to ensure that a correct and valid outcome is achieved. 

One recent example of a high-throughput assay for metabolic stability was reported by Fonsi et al. (2008). In this report, the authors described the use of a robotic platform to prepare the compounds for a microsomal stability assay. The authors selected five time points (20, 30, 45, 60, and 90 min) so the intrinsic clearance (CL nt) could be calculated with an Excel spreadsheet. The assay was performed with a triple quadrupole tandem mass spectrometer (MS/MS) system. The system included software tools for automated MS/MS method development—an important requirement for any MS/MS system that will be used for high-throughput assays for microsomal stability assays. The authors also made use of a cassette assay system where samples were pooled after the incubation step was completed. Up to four analytes were pooled and were assayed in one HPLC—MS/MS procedure with a generic chromatographic gradient system. 

---