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Many drug discovery laboratories are relying on high-throughput screening assays to accelerate the success rate of new chemical entities (NCE’s) into development. These assays are used to determine properties such as metabolic stability, protein binding, and solubility for NCE’s at a rapid rate. This increased throughput creates a bottleneck in sample analysis and data interpretation for discovery laboratories. To alleviate this bottleneck, Thermo is proud to announce the release of QuickQuan, a fully automated software package that reduces the time-consuming processes of optimization, sample analysis, quantification, and reporting results.
QuickQuan is a powerful software package developed in collaboration with numerous drug discovery laboratories world wide. With minimal user input the software can run in a high-throughput mode, automatically optimizing NCE’s for SRM experiments, generating LC/MS/MS methods, and performing quantitative analysis. The data is automatically processed, and results can be reported instantly using Xreport templates or custom Excel® macro templates to accommodate any required calculations.
The QuickQuan software package is available for any TSQ Quantum. It runs on top of Xcalibur 2.0, and includes the new Quantum EZ tune software and ThermoPAL driver for the PAL autosampler.
For optimization, QuickQuan is coupled with a CTC HTS or HTC PAL® autosampler. Optimizations are performed using a unique auto-infusion procedure. Instead of performing optimizations using multiple loop injections, QuickQuan can be configured to use the autosampler as an infusion pump. The polarity, tube lens settings, collision energies, multiple product ions and proper mass assignments for HSRM experiments can all be determined within 70 seconds per compound. Minimum intensity threshold settings eliminate the potential for false SRM transitions. QuickQuan can also be configured to look for adducts and ignore common SRM losses (such as the loss of water for a product ion). Optimizations can be performed on a separate injection port on the autosampler to eliminate the potential for carry-over from optimization during sample analysis.
To perform an optimization, the operator simply imports a .txt file containing compound names and molecular formulas or weights to a centralized database (established using Microsoft Access® or Oracle®). These compounds can be grouped into drug sets when multiple compounds are studied per sample. Once the compounds are placed in plates (96 or 384 well) or vials in the autosampler, a second template created in Microsoft Excel® designates the compound locations. Upon completion of the optimization, QuickQuan stores the results in the configured database and uses these results to automatically generate instrument methods. Optimization results are also saved in a .pdf file, .raw file, and .xls sheet for quick and easy review. This centralized database when networked allows for any TSQ Quantum to access the results, eliminating the need for redundant optimization on multiple instruments.
| When analyzing samples, the operator designates a generic LC method, a sequence file to define sample types, and a processing method containing standard level information and calibration settings for processing. These template files are designed once for any particular screening assay and reused every time a sample set is submitted through QuickQuan. For daily operations, an Excel Spreadsheet is the only template that has to be adjusted to define sample positions and drug set or compound names. Internal standards can be selected for both positive and negative analytes and are set for the entire run effortlessly. Depending on the polarity of the analyte, QuickQuan will select the appropriate internal standard automatically or generate a polarity switching method if only one internal standard (positive or negative) is selected. |
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During analysis, QuickQuan automatically generates folders that contain all pertinent data, methods, sequences, and any requested reports per compound or drug set. Data is processed and reported at the conclusion of every sample set, so the user does not have to wait for the entire batch to complete to see results. Each folder contains an automatically generated Xcalibur sequence that can be used for reviewing data through Qual Browser, or resubmitted for repeat analysis.
QuickQuan is the newest solution from Thermo to simplify the analytical workflow in drug discovery laboratories. From software benefits such as the centralized database and customizable report formatting to the preconfigured hardware set-up for rapid compound optimizations and analytical column switching, it offers a comprehensive solution to meet the growing demands in high-throughput laboratories. |
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