Journal of Innovative Optical Health Sciences, Volume. 7, Issue 4, 1450005(2014)
Variable selection in near infrared spectroscopy for quantitative models of homologous analogs of cephalosporins
Two universal spectral ranges (4550–4100 cm-1 and 6190–5510 cm-1) for construction of quantitative models of homologous analogs of cephalosporins were proposed by evaluating the performance of five spectral ranges and their combinations, using three data sets of cephalosporins for injection, i.e., cefuroxime sodium, ceftriaxone sodium and cefoperazone sodium. Subsequently, the proposed ranges were validated by using eight calibration sets of other homologous analogs of cephalosporins for injection, namely cefmenoxime hydrochloride, ceftezole sodium, cefmetazole, cefoxitin sodium, cefotaxime sodium, cefradine, cephazolin sodium and ceftizoxime sodium. All the constructed quantitative models for the eight kinds of cephalosporins using these universal ranges could fulfill the requirements for quick quantification. After that, competitive adaptive reweighted sampling (CARS) algorithm and infrared (IR)–near infrared (NIR) two-dimensional (2D) correlation spectral analysis were used to determine the scientific basis of these two spectral ranges as the universal regions for the construction of quantitative models of cephalosporins. The CARS algorithm demonstrated that the ranges of 4550–4100 cm-1 and 6190–5510 cm-1 included some key wavenumbers which could be attributed to content changes of cephalosporins. The IR–NIR 2D spectral analysis showed that certain wavenumbers in these two regions have strong correlations to the structures of those cephalosporins that were easy to degrade.
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Yan-Chun Feng, Zhen Ni, Chang-Qin Hu. Variable selection in near infrared spectroscopy for quantitative models of homologous analogs of cephalosporins[J]. Journal of Innovative Optical Health Sciences, 2014, 7(4): 1450005
Received: Jun. 28, 2013
Accepted: Oct. 29, 2013
Published Online: Jan. 10, 2019
The Author Email: Feng Yan-Chun (fyc@nifdc.org.cn)