The Study Of The Encoding Technology Of IR Spectrum In High Throughput Screening

HTS(High throughput screening) is a process that uses advanced technology to evaluate the bioactivity and pharmacological activity of the target compound all at once. It is a key step in drug discovery. Researchers use different barcode technologies to mark and analyze the candidate compound. The optical-coded technology based on spectroscopically recognizable uses the combination of the peaks of different IR or Raman spectrums to produce the code, and character the compound libraries in the process of split-mix synthesis. The molecule on the surface of the beads can be identified by reading the code of the screened bead. Using density functional theory(DFT) of quantum-chemical computation, the IR spectrum of polystyrene and poly-tert-butylstyrene were studied in this paper, especially the spectrum encoding. The main contents are following: The IR vibrational spectra of styrene and p-tert-butylstyrene are obtained by using the quantum-chemical computation software Gaussian 03W. A novel strategy is described for the vibrational spectroscopic encoding of polystyrene and poly(p-tert-butylstyrene) resin bead by combining FT-IR measurements and quantum-chemical computations. A detail approach is described for converting the vibrational peaks suitable for coding into barcode. Developed a program suitable for the conversion and obtained the barcode of polystyrene and poly(p-tert-butylstyrene). In this method, the position of the barcode shows the position of peak in the spectrum, the width of the barcode shows the width of peak and color shows the intensity of peak. Studied the spectrum of the copolymers composed of styrene and p-tert-butylstyrene. Simulated the spectrum of copolymer by added the spectrum of the monomer. Analyzed the frequency and the barcode of copolymer, the result indicates that the experimental data accords with the simulation data.