Chemometrics and near-infrared spectroscopy: Avoiding the pitfalls

被引：77

作者：

Small, Gary W. ^{[1
]}

机构：

[1] Univ Iowa, Opt Sci & Technol Ctr, Iowa City, IA 52242 USA

[2] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA

来源：

TRAC-TRENDS IN ANALYTICAL CHEMISTRY | 2006年 / 25卷 / 11期

基金：

美国国家卫生研究院;

关键词：

glucose; multivariate calibration; near-infrared; NIR; net analyte signal; partial least-squares; PLS;

D O I：

10.1016/j.trac.2006.09.004

中图分类号：

O65 [分析化学];

学科分类号：

070302 [分析化学]; 081704 [应用化学];

摘要：

The use of chemometrics in quantitative near-infrared (NIR) spectroscopy is reviewed from the standpoint of avoiding pitfalls that may lead to misleading or overly optimistic results. Using the NIR analysis of glucose in six-component mixture samples as an example, a set of guidelines is presented to help the analyst develop and implement a successful calibration. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：1057 / 1066

页数：10

共 43 条

[1]

Scattering and absorption effects in the determination of glucose in whole blood by near-infrared spectroscopy [J].

Amerov, AK ;

Chen, J ;

Small, GW ;

Arnold, MA .

ANALYTICAL CHEMISTRY, 2005, 77 (14) :4587-4594

[2]

Molar absorptivities of glucose and other biological molecules in aqueous solutions over the first overtone and combination regions of the near-infrared spectrum [J].

Amerov, AK ;

Chen, J ;

Arnold, MA .

APPLIED SPECTROSCOPY, 2004, 58 (10) :1195-1204

[3]

[Anonymous], 1993, NUMBER THEORETIC MET

[4]

[Anonymous], 1989, MULTIVARIATE CALIBRA

[5]

Phantom glucose calibration models from simulated noninvasive human near-infrared spectra [J].

Arnold, MA ;

Burmeister, JJ ;

Small, GW .

ANALYTICAL CHEMISTRY, 1998, 70 (09) :1773-1781

[6]

*ASTM INT, 2000, 165500 ASTM INT, VE

[7]

An enhanced algorithm for linear multivariate calibration [J].

Berger, AJ ;

Koo, TW ;

Itzkan, I ;

Feld, MS .

ANALYTICAL CHEMISTRY, 1998, 70 (03) :623-627

[8]

Content uniformity and tablet hardness testing of intact pharmaceutical tablets by near infrared spectroscopy -: A contribution to process analytical technologies [J].

Blanco, M ;

Alcalá, M .

ANALYTICA CHIMICA ACTA, 2006, 557 (1-2) :353-359

[9]

BONANNO AS, 1992, ELLIS HOR S, P19

[10]

Brearley AM, 2005, PROCESS ANALYTICAL TECHNOLOGY: SPECTROSCOPIC TOOLS AND IMPLEMENTATION STRATEGIES FOR THE CHEMICAL AND PHARMACEUTICAL INDUSTRIES, P392, DOI 10.1002/9780470988459.ch11

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