Reusing Experimental Results
"Store, Retrieve, and Apply Prior Results" is one of the fundamental tenets of Knowledge Management, where prior work is recorded so that a workgroup is no longer reliant on the expertise of specific individuals. ACD/Labs believes that Knowledge Management is not about storing documents and reports, but rather about delivering pertinent structured data to a specific problem in a way that allows conclusions about current problems to be drawn from past experience.
| Relevant Examples of How Prior Results Can Benefit Future Research |
Relevant Software |
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Determining Starting Points for Chromatographic Method Development
The most important question in applied separation science is, "Where do I start?" A database of separation conditions, retention times, and chemical structures accumulated in the research analytical laboratory can provide the ideal starting point for a new method development. Each separation experiment conducted in the past can greatly accelerate and inform the work at each stage of the product lifecycle.
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ACD/Method Development Suite |
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Retrieve Prior Analytical Work When Starting a Preformulation Study
One of the most damaging practices to productivity is to repeat an experiment simply because the results from the earlier runs are not readily available. This mistake is often made at the start of a Preformulation study when spectroscopic characterization of a new drug candidate is needed as a baseline to track the suitability of a choice of excipients.
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ACD/SpecManager |
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Facilitate Verification Using Content Databases, and Create Your Own
While an ability to search against a database of the analytical results accumulated in your laboratory provides substantial time savings, trustworthy Content Databases are also valuable, especially when they are searchable by a number of parameters including structural fragments or similarity, and compiled by experts.
Concurrently searching through your own and commercial databases speeds up and simplifies identification.
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Review ACD/Labs' users presentations, such as "Real-World Examples Utilizing ACD/Labs' 13C Prediction and Processing Software in Rapid Structure Determination" delivered at our SMASH 2004 Seminar by Dr. Mark Mowery of Pfizer Global Manufacturing. |
Among ACD/Labs' cornerstone technologies are the abilities to predict NMR spectra and molecular physical properties. Each of these algorithms is able to extend its scope and accuracy by learning from experimental results.
The accuracy of any predictive method is limited by the experience of the algorithm with respect to relevant cases. In forming our predictions of NMR spectra and molecular physical properties, we at ACD/Labs have been diligent in preparing large, high quality data sets on the compounds most relevant to the industries we serve.
Nonetheless, our clients' intellectual property is largely based on the novelty of the chemical entities they are studying. For this purpose, each of our core predictive technologies can be expanded by training with examples from experimental measurements. The nature of these algorithms creates amplification such that a few measurements on a novel compound class suffice to drive the accuracy of prediction across that new class.
You can read more about this system training in the information about the following products, as well as a number of application and technical notes:
The highest form of analytical informatics, in our minds, is to create a situation where the benefits that one group achieves from capturing and reusing analytical results creates an unseen benefit for another scientific community, solving a different problem. Here are some examples of how ACD/Labs users can benefit in this way:
| Relevant Examples of Multi-department Use of Accumulated Results |
Relevant Software |
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Measurements in the Preformulation Lab Improve Chromatographic Method Development
The preformulation study requires measurement of logP and pKa. These measurements are fundamental for chromatographic development. As a result, a day's delay can be eliminated from bulk drug manufacture.
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ACD/LogP DB, ACD/pKa DB, ACD/Method Development Suite |
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Measurements Using Specific Forms of Chromatography Help Analyze Passive Absorption of Medicinal Chemistry Compounds
Separations done under the right conditions produce measurements of logD. These measurements improve the accuracy of prediction of logD and aqueous solubility for the novel compounds. Since these two parameters are key for the passive absorption, Medicinal chemists can design experiments to avoid synthesizing inappropriate compounds.
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ACD/LogD Suite
ACD/Method Development Suite
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Elucidation of Novel Structures by MS, NMR, and Automated Elucidation Software
Most degradants and process impurities are related to the parent structure through subtle modifications. The most valuable asset that the analytical spectroscopist can have at hand, therefore, is the full suite of interpreted spectra for all related compounds. It is not surprising to find that some of the by-products discovered earlier in product development are the same as the degradants or metabolites isolated in a consequent formulation or stability study. In this case, the wealth of prior experiments and interpretations is the key to rapid elucidation of degradants.
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ACD/Structure Elucidator |
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