CPSA Digest 2001

Proceedings -Tuesday, October 9, 2001

TuOD3

Should We Extend Open Access or Assisted Access Systems to Compound Purification and ADME Support?

Background:
MS is a valuable technique for routine characterization of a wide variety of samples, and many laboratories provide a high-throughput service for rapid analysis of synthetic intermediates and reaction products. The speed at which samples are processed is important because MS data are often used for timely feedback prior to additional synthetic steps or other testing. A fully automated MS service facility can provide an effective means of separating routine confirmatory measurements from those studies requiring the skills of a professional spectrometrist. With the introduction of "open access" MS systems, users can now independently perform their own automated analyses. Open access systems are different from traditional MS systems because they generally include a specially developed, multifunctional user interface. Users generally need little training to perform their own MS experiments. Open access systems require customers and system administrators.

Premise:
The Micromass Open Access Lineage is detailed below.

• OpenLynx ­ 1994
• OpenLynx LC - 1995
• Diversity Browser - 1996
• OpenLynx-Diversity - 1997
• Open Access FractionLynx - 2000
• OpenLynx Global Server - 2001
• Open Access QuanLynx - 2002

The procedural steps are as follows. (1) Login (2) Enter name and select vial type containing sample (3) Choose a method from a pre-defined list (4) Enter the mass information for target compounds (5) Place the sample where indicated (6) Wait for results then collect pure samples.

Results are displayed in a feature-rich browser and include the following: chromatograms, fraction locations and contents, purity assessments, information on non-collected peaks.

1. How are requests for customization handled? These requests may include, e.g., robotics for sample prep, sample/fraction formats, and individual method parameters.
2. How robust is the hardware and software?
3. How are sample precipitation issues handled?
4. Consider solvent waste management and safety issues.

Open Access Quantification: OA QuanLynx
Using an OA login process, chemists and other scientists can submit samples to QuanOptimise, an automated system that removes the need for manual setup of MRM acquisition and quantification methods. A method is chosen, sample list information is loaded, samples are placed in the correct location and analysis is begun. Results are displayed in a feature-rich browser.

1. How are requests for customization handled? These requests may include, e.g., robotics for sample prep and individual method
2. How is column plugging addressed?
3. Consider ion selection; e.g., in the presence of the dosing vehicle (PEG) and when a fragment or dimer is present.
4. How are samples prioritized?
5. How can data review and archiving be streamlined?

Observations from a Vendor

• Open access does increase productivity in mass spectrometry.
• The most successful open access systems are those that are administrated by fastidious and organized people.
• The most successful open access systems have customers that have had some training.
• The most successful open access systems are those that are well maintained and documented.