AIMC Topic: Least-Squares Analysis

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Classification of Lu'an Gua Pian tea before and after Qingming Festival using HPLC-DAD analysis: a comparison of different data analysis strategies.

Analytical methods : advancing methods and applications
Lu'an Gua Pian tea (LAGP) is a traditional Chinese historical tea and one of the top ten famous teas in China. The price of LAGP from the same place of origin varies greatly in the market depending on the harvest time, with the LAGP harvested before ...

Fast and accurate discrimination analysis of Angelicae Pubescentis Radix using non-targeted analytical profiles images and two-dimensional convolution neural network.

Journal of chromatography. A
This study developed an effective approach for discriminating geographical origins of Duhuo samples using non-targeted UPLC chromatograms and UV-Vis spectrogram images combined with a two-dimensional convolution neural network (2D-CNN). For compariso...

Comprehensive assessment of the role of spectral data pre-processing in spectroscopy-based liquid biopsy.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Spectroscopic data often contain artifacts or noise related to the sample characteristics, instrumental variations, or experimental design flaws. Therefore, classifying the raw data is not recommended and might lead to biased results. Nevertheless, m...

Non-destructive measurement of eggshell strength using NIR spectroscopy and explainable artificial intelligence.

Journal of the science of food and agriculture
BACKGROUND: Eggshell strength is crucial for ensuring high-quality eggs, reducing breakage during handling, and meeting consumer expectations for freshness and integrity. Conventional methods of eggshell strength measurement are often destructive, ti...

Diagnostic performance of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for detecting osteoarthritis and rheumatoid arthritis from blood serum.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Osteoarthritis (OA) and rheumatoid arthritis (RA) are the two most common rheumatic diseases worldwide, causing pain and disability. Both conditions are highly heterogeneous, and their onset occurs insidiously with non-specific symptoms, so they are ...

Molecular docking-QSAR-Kronecker-regularized least squares-based multiple machine learning for assessment and prediction of PFAS-protein binding interactions.

Journal of hazardous materials
Ubiquitous per- and poly-fluoroalkyl substances (PFAS) threaten human's health and attract worldwide attention. PFAS-mediated toxicity involves adverse effects of PFAS on proteins, and assessment of PFAS-protein binding interactions helps to explain ...

Partial least squares methods in open-source software for identification of adulterated creatine using infrared spectroscopy.

Food chemistry
Creatine is one of the most consumed food supplements by people who practice physical activity. We developed a new methodology by associating Attenuated Total Reflection-Fourier Transform Infrared (ATR-FTIR) with multivariate analyses for screening a...

Integrating partial least square structural equation modelling and machine learning for causal exploration of environmental phenomena.

Environmental research
Understanding the causes of environmental phenomena is crucial for promoting positive outcomes and mitigating negative ones. Partial least squares structural equation modelling (PLS-SEM) is becoming a valuable tool for evaluating causal relationships...

Mapping acrylamide content in potato chips using near-infrared hyperspectral imaging and chemometrics.

Food chemistry
This study investigated the potential of near-infrared hyperspectral imaging (NIR-HSI) for the prediction of acrylamide content in potato chips. A total of 300 tubers from two potato varieties (Agria and Jaerla) grown in two seasons and processed und...

Identification of different hair dyes in dyed hair using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) and Surface Enhancing Raman Spectroscopy (SERS).

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Forensic analysis of dyed hair by using Attenuated Total Reflectance Fourier Transform Infrared (ATR FT-IR) Spectroscopy and Surface Enhanced Raman Spectroscopy (SERS) was undertaken to differentiate between commercial hair dye brands. Human hair sam...