title: Tailoring noise frequency spectrum to improve NIR determinations.
abstract: Near infrared spectroscopy (NIR) contains excessive background noise and weak analytical signals caused by near infrared overtones and combinations. That makes it difficult to achieve quantitative determinations of low concentration samples by NIR. A simple chemometric approach has been established to modify the noise frequency spectrum to improve NIR determinations. The proposed method is to multiply one Savitzky-Golay filtered NIR spectrum with another reference spectrum added with thermal noises before the other Savitzky-Golay filter. Since Savitzky-Golay filter is a kind of low-pass filter and cannot eliminate low frequency components of NIR spectrum, using one step or two consecutive Savitzky-Golay filter procedures cannot improve the determination of NIR greatly. Meanwhile, significant improvement is achieved via the Savitzky-Golay filtered NIR spectrum processed with the multiplication alteration before the other Savitzky-Golay filter. The frequency range of the modified noise spectrum shifts toward higher frequency regime via multiplication operation. So the second Savitzky-Golay filter is able to provide better filtering efficiency to obtain satisfied result. The improvement of NIR determination with tailoring noise frequency spectrum technique was demonstrated by both simulated dataset and two measured NIR spectral datasets. It is expected that noise frequency spectrum technique will be adopted mostly in applications where quantitative determination of low concentration sample is crucial.
authors.affiliation: Center for Instrumental Analysis, China Pharmaceutical University, Key Laboratory of Drug Quality Control and Pharmacovigilance, Ministry of Education, Nanjing, China.
authors.forename: Shaofei
authors.initials: S
authors.lastname: Xie
authors.forename: Bingren
authors.initials: B
authors.lastname: Xiang
authors.forename: Liyan
authors.initials: L
authors.lastname: Yu
authors.forename: Haishan
authors.initials: H
authors.lastname: Deng
mesh_terms: D000212:Acyclovir / Q000008:administration & dosage / Q000097:blood; D000465:Algorithms; D000998:Antiviral Agents / Q000008:administration & dosage / Q000097:blood; D002214:Capsules; D004390:Chlorpyrifos / Q000032:analysis; D002851:Chromatography, High Pressure Liquid; D006801:Humans; D007306:Insecticides / Q000032:analysis; D008297:Male; D015203:Reproducibility of Results; D012815:Signal Processing, Computer-Assisted; D019265:Spectroscopy, Near-Infrared / Q000295:instrumentation* / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000032:analysis; D014881:Water Supply / Q000032:analysis
chemical_list: D000998:Antiviral Agents; D002214:Capsules; D007306:Insecticides; D014874:Water Pollutants, Chemical; D004390:Chlorpyrifos; D000212:Acyclovir