[Multivariate detection limits of baicalin in qingkailing injection based on four NIR spectrometer types]

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Traditional Chinese Medicine (TCM)

Background:

• Near-infrared (NIR) spectroscopy is valuable for analyzing Traditional Chinese Medicine (TCM) formulations.
• Instrument selection significantly impacts the accuracy and reliability of quantitative analysis.
• Multivariate detection limits (MDLs) offer a method to assess instrument performance.

Purpose of the Study:

• To investigate and compare the multivariate detection limits (MDLs) of different near-infrared (NIR) spectrometers.
• To guide the selection of appropriate NIR instrument types for quantitative analysis of TCM, specifically Qingkailing injection.
• To evaluate the predictive performance of quantitative models using various NIR instruments.

Main Methods:

• Near-infrared (NIR) spectroscopy was performed in transmission mode on four different spectrometers.
• High-performance liquid chromatography (HPLC) served as the reference method for baicalin content determination.
• Partial Least Squares (PLS) and Interval Partial Least Squares (iPLS) models were established for quantitative analysis.

Main Results:

• Instrument 'd' demonstrated superior prediction performance (R2(pre)=0.9985, SEP=71.5 μg/mL) compared to instruments 'a', 'b', and 'c'.
• MDLs varied significantly across instruments, with instruments 'c' and 'd' achieving 58 and 2.9 μg/mL, respectively.
• The choice of NIR instrument demonstrably affects model predictability and associated MDLs.

Conclusions:

• The study highlights the critical influence of NIR instrument type on quantitative accuracy in TCM analysis.
• MDLs provide a valuable metric for assessing and comparing the detection capabilities of different NIR instruments.
• Selecting the appropriate NIR instrument based on specific analytical needs is essential for ensuring reliable quantitative results in TCM quality control.