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PITTCON® 2005 Talk Schedule
Orlando, FL, USA
Feb. 27 - Mar. 4, 2005
Orange County Convention Center
North/South Complex
Orlando, FL, USA
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View Poster Schedule
Talk Schedule
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| Title: | Development and Selection of Generic Chromatographic Methods |
| Presenter: | Margaret Antler |
| Date: | Wednesday, March 2, 2005 @ 9:30 AM |
| Location: | Room S210B |
| Abstract #: | 1200 - 4 |
| Abstract: | Generic chromatographic methods are generally a small set of separation methods that are designed to produce sufficient resolution for the majority of samples in a situation where it is not practical to spend time developing high quality methods for specific samples. High-throughput and walk-up laboratories thus rely on generic, or standard separation methods for structure verification and purity estimation. Software tools can further increase sample throughput by evaluating which method in the set of generic methods will be most appropriate for a particular group of compounds. In addition, data quality can be increased by ensuring that compounds are retained sufficiently on the column and/or can be expected to show resolution from expected/unexpected impurities. The software works in the following manner - for a particular set of methods, the software is first trained. Then a number of representative samples are analyzed using the set of generic methods, and the results are entered along with their chemical structures into the software. Once the initial training is complete, the chemical structure(s) of the novel compound(s) are entered into the database. A structure-based retention model is developed for each generic method using the most similar compounds in the database. Selection between each of the candidate methods is done based on the predicted results.
This paper will describe the design of typical generic methods, the column selectivity required and the selection of compounds for the training set, Results will then be shown for some "unknowns", highlighting how the correct choice of above criteria for the training set leads to excellent prediction capabilities from the software.
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| Title: | Group Baseline Correction for Multivariate Analysis |
| Presenter: | Michael Boruta |
| Date: | Thursday, March 3, 2005 @ 9:30 AM |
| Location: | Room S210B |
| Abstract #: | 1710 - 4 |
| Abstract: | Baseline corrections are a double-edge sword. On the one hand, baseline slope and offset can be removed, greatly simplifying the analysis. On the other hand, one runs the risk of distorting the spectrum and adding unwanted variance. There are many methods for describing a function that is parallel to the slope and curvature in the baseline. In the case of multivariate data, correcting each spectrum individually can result in an increase in rank of the set, i.e., it introduces additional components. In this paper, we will discuss a group baseline correction, which was implemented in collaboration with Windig and co-workers that is meant to minimize the rank increase in multivariate data. Applications to hyphenated chromatography data sets will be given.
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| Title: | Streamlining Chiral Method Development with Software Tools |
| Presenter: | Margaret Antler |
| Date: | Thursday, March 3, 2005 @ 10:45 AM |
| Location: | Room S220C |
| Abstract #: | 1780 - 7 |
| Abstract: | Chiral method development is a challenge due to the subtle influences of structure on selectivity, and due to the large number of available potential experiments, including multiple techniques and chiral stationary phases. At present, over 180 commercially-available liquid chromatographic stationary phases alone are available. Selecting an appropriate stationary phase is a daunting task, even for experts. Evaluating multiple columns by trial and error can be expensive in terms of time, materials, and labor. When selecting a starting point for a new chiral separation method, past experience can provide clues as to which experiment(s) will be appropriate for the new compound. In general, the more similar two compounds are, the more likely that a related chiral method can be used for both compounds. A database of successful chiral separations that is searchable by chemical structure, fragment, or structure similarity can speed method development significantly. This paper will describe chiral method development using several databases. Strategies for structure-based searches will be discussed, and illustrative examples will be shown. |
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| Title: | A Global Collaboration for the Sharing of Liquid Chromatographic Column Information |
| Presenter: | Mike McBrien |
| Date: | Thursday, March 3, 2005 @ 11:05 AM |
| Location: | Room S220C |
| Abstract #: | 1780 - 8 |
| Abstract: | There are a huge number of high performance liquid chromatographic (HPLC) columns available on the market today. One of the main challenges with the development and selection of these columns has been the quantification of column performance in an effective manner. Tests need to be simple and universal, and results have to be easily communicated. In addition, there must be a quick, easy way to apply these results to the understanding of the effective selectivity of the materials.
In this paper, an effective evaluation system based on six column descriptors will be described, showing the practical application of the technology to column matching, orthogonal column selection, and targeted selectivity. The tests required to characterize the materials will be described as well as a web-based system for universal sharing of this data.
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| Title: | Automated Baseline Reduction in High Performance Liquid Chromatographic Diode Array Signals |
| Presenter: | Mike McBrien |
| Date: | Thursday, March 3, 2005 @ 1:30 PM |
| Location: | Room S220D |
| Abstract #: | 2090 - 1 |
| Abstract: | Diode array detectors (DAD) perform both qualitative and quantitative roles in high performance liquid chromatography, as well as providing orthogonal detection in LC/MS experiments, allowing detection of peaks with little or no MS signals. The spectra that result from LC/DAD are useful for automated compound matches as well as extracting peak purity information. All of these functions can be hampered to varying degrees by the sloping baselines that are typical in the non-routine situations that dictate gradient experiments.
This paper will detail a new algorithm for eliminating variable baseline signals chemometrically. This gives more accurate peak purity information, more accurate compound matches, lower detection limits, and more accurate quantitation. The performance of the algorithm will be shown using both real and simulated data.
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12 September 2007
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