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The following are screen shots of worksheets for various purposes. 1. LCMS Input File 2. LCMS Combichem Data Analysis 3. Oligonucleotide Thermodynamics
1. Creation of input files for HPLC and LCMS This is a generic example in which one area is designated for the input of sample info and another region is designated for the final list. This was a rather simple job.
One button click creates the required input to the right:
Numerous variations exist, as many as there are users! The most desirable result requires no manipulation by the user for input. Directly import (or cut and paste) input and designer code parses information and creates output. Results can be put into a separate worksheet, workbook, or text file. This process can be scaled up to create multiple text files from multiple 96-well plates-worth of files for semi-automated processes.
2. Post-processing of LCMS data for combichem libraries Results output from an LCMS package can be converted to a more useful format. This example shows the conversion of MicroMass data for a combichem library analysis from the standard output to a plate format, showing results that are based on the user's specifications:
Data are pasted or imported into Excel, then easily converted to a plate format for easy viewing. Additional information about the results can be added, such as data summaries by plate. This was also a fairly quick job.
3. Batch calculation of oligonucleotide thermodynamics Several web sites are available for determining the thermodynamic parameters of RNA oligonucleotide hybridization. I took the Turner parameters from Michael Zucker's web site and created a worksheet that takes a list of RNA oligos and determines the complement sequence and thermo parameters. This was a more involved task, due to the complexities of the algorithm, creation of complement, and extensive testing for accuracy.
Click of a single button yields complement and thermodynamic data:
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