CN100340853C - Method for raising correctness of resin microspheric spectrum coding - Google Patents
Method for raising correctness of resin microspheric spectrum coding Download PDFInfo
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- CN100340853C CN100340853C CNB200410012811XA CN200410012811A CN100340853C CN 100340853 C CN100340853 C CN 100340853C CN B200410012811X A CNB200410012811X A CN B200410012811XA CN 200410012811 A CN200410012811 A CN 200410012811A CN 100340853 C CN100340853 C CN 100340853C
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Abstract
The present invention discloses a method for improving the accuracy of resin microsphere spectrum coding, which comprises the following steps: (1) carrying out infrared or Raman character vibration frequency calculation for resin microsphere monomer by a quantum chemistry density function method; (2) multiplying character vibration frequency by correction factors, and enabling at least one strong peak measured by an experiment in spectra to be consistent with corrected character vibration frequency; (3) selecting a spectrum peak which is coincident or approximately coincident with a quantization calculation result of the corrected character vibration frequency from a spectrum experiment measuring result of monomer so as to obtain coding character infrared or Raman vibration frequency of the monomer; (4) selecting a spectrum peak which is coincident or approximately coincident with the coding character infrared or Raman vibration frequency of the monomer in an infrared or Raman spectrum experiment measuring result of resin microsphere polymer so as to be used as a spectrum peak for exactly coding. The present invention can improve the coding accuracy of the infrared spectrum or the Raman spectrum of the resin microsphere polymer, and rapidly and exactly sieve and recognize the microspheres.
Description
Technical field
The invention belongs to combinatorial chemistry and molecular spectroscopy techniques field, be specifically related to a kind of method that improves the optical spectrum encoded accuracy of resin microsphere, be particularly useful for the realization that novel own coding spectrum is discerned the high-flux medicaments sifting system.
Background technology
The high-flux medicaments sifting system, especially novel own coding spectrum is discerned the high-flux medicaments sifting system, is the novel method that is applied to original new drug research that proposes in recent years in the world, has broad application prospects.
In own coding spectrum identification high-flux medicaments sifting system, usually connect one to one with the styrene resin microballoon and by being added into the synthetic resin microsphere that obtains of different coding multipolymer (it is of a size of tens of to hundreds of microns) and candidate compound or the drug target mode by covalent bond, prepare own coding spectrum and discern resin microsphere.The resin microsphere of this own coding spectrum mark can synthesize in a large number, become a kind of standardized commodity, and drug screening reaction itself do not brought any influence, can satisfy heterogeneity, the different candidate compound storehouse that requires or the foundation and the screening in drug candidate target spot storehouse.
Generally, people obtain its infrared spectrum or Raman spectrogram to the styrene resin microballoon and by being added into the measurement that experimentizes of the synthetic resin microsphere that obtains of different coding multipolymer.Then, people carry out optical spectrum encoded to the infrared or Raman vibration of microballoon spectrum peak and build the storehouse.In the drug screening afterwards, by the infrared spectrum of the microballoon reaction tank of practical application or the standard spectrogram in Raman spectrum and the storehouse are compared, confirm the kind of microballoon reaction tank, realize the identification of screening quick and precisely of microballoon, finish the high flux screening of drug candidate.
Discern the principle of high-flux medicaments sifting system from above mentioned own coding spectrum, can find, the storehouse of accurately building infrared or Raman vibration spectrum is the committed step that realizes own coding spectrum identification high-flux medicaments sifting system.But, in the former research, infrared spectrum that people are all with resin microsphere usually or Raman spectrum spectrum peak all are considered as building the characteristic spectrum peak in storehouse, do not consider whether infrared spectrum or Raman spectrum that experiment records exist impurity peaks or other discomfort to build the spectrum peak in storehouse jointly, thereby greatly hindered the realization of own coding spectrum identification high-flux medicaments sifting system.See H.Fenniri, et al., J.Am.Chem.Soc.2001,
123, 8151-8152.
Summary of the invention
The object of the present invention is to provide a kind of method that improves the optical spectrum encoded accuracy of resin microsphere, the impurity peaks that this method can be rejected the resin microsphere polymkeric substance is not suitable for optical spectrum encoded spectrum peak with other, obtains the spectrum peak that can carry out accurate coding.
A kind of method that improves the optical spectrum encoded accuracy of resin microsphere provided by the invention the steps include:
(1) carry out infrared to the resin microsphere monomer or Raman's eigen vibration frequency computation part by quantum chemical densities functional method, wherein, the resin microsphere monomer is the homolog that alkyl replaces on styrene or the cinnamic phenyl ring;
(2) eigen vibration frequency and the correction factor with the resin microsphere monomer that quantizes to calculate multiplies each other, and makes the eigen vibration frequency that has this monomer after a strong peak and the correction in the infrared or Raman spectrum of the resin microsphere monomer that experiment records at least consistent or reach unanimity;
(3) by comparing, in the infrared of resin microsphere monomer or Raman spectrum experimental measurements, pick out with proofread and correct after the eigen vibration frequency of this monomer quantize the spectrum peak that result of calculation coincides or is tending towards overlapping, obtain the codified characteristic infrared or the Raman vibration frequency of this resin microsphere monomer;
(4) by relatively, in the infrared of resin microsphere polymkeric substance or Raman spectrum experimental measurements, pick out the spectrum peak that coincides or be tending towards overlapping with the codified characteristic infrared or the Raman vibration frequency of resin microsphere monomer, as the spectrum peak that can carry out accurate coding.
The present invention utilizes quantum chemical densities functional method, the infrared of resin microsphere monomer or Raman's eigen vibration frequency are calculated, and the spectrum experiment measurement result of binding resin microballoon monomer, spectrum experiment measurement result to the resin microsphere polymkeric substance is resolved, the impurity peaks of rejecting the resin microsphere polymkeric substance is not suitable for optical spectrum encoded spectrum peak with other, obtains the spectrum peak that can carry out accurate coding.The accuracy that the present invention helps to improve the analysis of infrared spectrum or Raman spectrum and builds the storehouse realizes the identification of screening quick and precisely of resin microsphere.The present invention is particularly advantageous in the realization that promotes novel own coding spectrum to discern the high-flux medicaments sifting system.
Description of drawings
Fig. 1 is structural formula (R1 ~ R8:-H ,-Me ,-Et ,-Pr ,-t-Bu ,-F ,-Cl ,-Br ,-the I ,-CH of styrene and derivant thereof
2Cl ,-CH
2Br ,-CH
2I ,-O-Me ,-O-Et etc.);
Fig. 2 is the quantification result of calculation of styrene monomer ultra-red vibration frequency;
Fig. 3 is the infrared spectrum of styrene monomer: (a) quantize to calculate; (b) experiment measuring;
Fig. 4 is the infrared spectrum of styrene monomer and fluoropolymer resin microballoon thereof: (a) monomer; (b) fluoropolymer resin.
Embodiment
(1) carry out infrared to the resin microsphere monomer or Raman's eigen vibration frequency computation part by quantum chemical densities functional method.Wherein, the resin microsphere monomer comprises basic monomer, is used for the comonomer and the reactive group comonomer of feature coding, is the homolog that alkyl replaces on styrene or the cinnamic phenyl ring;
(2) eigen vibration frequency and a correction factor of the resin microsphere monomer that quantification is calculated multiply each other, by changing this correction factor among a small circle, make in the several strong peak in the infrared or Raman spectrum of the resin microsphere monomer that records of experiment one or several consistent with the eigen vibration frequency of this monomer after the correction or reach unanimity.
(3) by comparing, in the infrared of resin microsphere monomer or Raman spectrum experimental measurements, pick out with proofread and correct after the eigen vibration frequency of this monomer quantize the spectrum peak that result of calculation coincides or is tending towards overlapping, obtain the codified characteristic infrared or the Raman vibration frequency of this resin microsphere monomer;
(4) by relatively, in the infrared of resin microsphere polymkeric substance or Raman spectrum experimental measurements, pick out the spectrum peak that coincides or be tending towards overlapping with the codified characteristic infrared or the Raman vibration frequency of resin microsphere monomer.This spectrum peak is exactly to have rejected impurity peaks and other to be not suitable for eigen vibration frequency behind the optical spectrum encoded spectrum peak, that can carry out accurate coding.With this frequency basis, the resin microsphere polymkeric substance is encoded, can improve the coding accuracy of the infrared or Raman spectrum of this resin microsphere.
Embodiment
The coding resin that with styrene is basic monomer below is an example, and the present invention is further detailed explanation.
(1), the ultra-red vibration frequency of styrene monomer is calculated by quantum chemical densities functional method B3LYP/6-311G**.
(2) compare to the measurement that experimentizes of the infrared spectrum of styrene monomer, and with the eigen vibration frequency of this monomer that quantizes to calculate, the correction factor of determining the Theoretical Calculation result is 0.957;
(3) ultra-red vibration frequency that will quantize to calculate the styrene monomer of gained multiply by correction factor 0.957, the infrared spectrum of the styrene monomer after obtaining to proofread and correct, and the result is as shown in Figure 2.
(4) the infrared spectrum experimental measurements of styrene monomer and the infrared spectrum quantification result of calculation of this monomer after the correction are compared, obtain the characteristic infrared vibration peak of this monomer, shown in Fig. 3 (b), have the spectrum peak of * mark.Its residue spectral peak is impurity peaks or the spectrum peak that comes from instrument among Fig. 3 (b).
(5) calculate ultra-red vibration frequency in conjunction with the infrared spectrum experimental measurements of styrene monomer and the quantification of this monomer after the correction, spectrum experiment measurement result to the styrene resin microsphere polymer is resolved, obtain to carry out accurately optical spectrum encoded INFRARED SPECTRUM peak, shown in Fig. 3 (b), have the spectrum peak of * mark.Its residue spectral peak is that impurity peaks or other are not suitable for optical spectrum encoded spectrum peak among Fig. 3 (b).
Claims (1)
1, a kind of method that improves the optical spectrum encoded accuracy of resin microsphere the steps include:
(1) carry out infrared to the resin microsphere monomer or Raman's eigen vibration frequency computation part by quantum chemical densities functional method, wherein, the resin microsphere monomer is the homolog that alkyl replaces on styrene or the cinnamic phenyl ring;
(2) eigen vibration frequency and the correction factor with the resin microsphere monomer that quantizes to calculate multiplies each other, and makes the eigen vibration frequency that has this monomer after a strong peak and the correction in the infrared or Raman spectrum of the resin microsphere monomer that experiment records at least consistent or reach unanimity;
(3) by comparing, in the infrared of resin microsphere monomer or Raman spectrum experimental measurements, pick out with proofread and correct after the eigen vibration frequency of this monomer quantize the spectrum peak that result of calculation coincides or is tending towards overlapping, obtain the codified characteristic infrared or the Raman vibration frequency of this resin microsphere monomer;
(4) by relatively, in the infrared of resin microsphere polymkeric substance or Raman spectrum experimental measurements, pick out the spectrum peak that coincides or be tending towards overlapping with the codified characteristic infrared or the Raman vibration frequency of resin microsphere monomer, as the spectrum peak that can carry out accurate coding.
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| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CNB200410012811XA CN100340853C (en) | 2004-03-04 | 2004-03-04 | Method for raising correctness of resin microspheric spectrum coding |
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| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CNB200410012811XA CN100340853C (en) | 2004-03-04 | 2004-03-04 | Method for raising correctness of resin microspheric spectrum coding |
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| CN1560602A CN1560602A (en) | 2005-01-05 |
| CN100340853C true CN100340853C (en) | 2007-10-03 |
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Families Citing this family (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1317675C (en) * | 2005-03-24 | 2007-05-23 | 华中科技大学 | Method for coding and identifying resin microsphere by infrared spectrum |
| CN1317560C (en) * | 2005-10-19 | 2007-05-23 | 华中科技大学 | Method for increasing coding stability of quantum point coding microball |
| CN100427925C (en) * | 2006-02-20 | 2008-10-22 | 扬州大学 | Method for determining styrene micro-emulsion polymerization conversion rate by ultraviolet spectrometry |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1434284A (en) * | 2003-02-26 | 2003-08-06 | 华中科技大学 | Spectrum identifying resin microball capable of self-coding |
| CN1472524A (en) * | 2002-07-30 | 2004-02-04 | 中国石油化工股份有限公司 | Method for determining polypropylene resin isotactic index |
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2004
- 2004-03-04 CN CNB200410012811XA patent/CN100340853C/en not_active Expired - Fee Related
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1472524A (en) * | 2002-07-30 | 2004-02-04 | 中国石油化工股份有限公司 | Method for determining polypropylene resin isotactic index |
| CN1434284A (en) * | 2003-02-26 | 2003-08-06 | 华中科技大学 | Spectrum identifying resin microball capable of self-coding |
Non-Patent Citations (1)
| Title |
|---|
| 高通量药物筛选技术的研究现状及光学编码技术在其中的应用 赵元弟等，激光生物学报，第12卷第3期 2003 * |
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