A review of machine learning for near-infrared spectroscopy

W Zhang, LC Kasun, QJ Wang, Y Zheng, Z Lin - Sensors, 2022 - mdpi.com
The analysis of infrared spectroscopy of substances is a non-invasive measurement
technique that can be used in analytics. Although the main objective of this study is to …

Trends in artificial intelligence, machine learning, and chemometrics applied to chemical data

R Houhou, T Bocklitz - Analytical Science Advances, 2021 - Wiley Online Library
Artificial intelligence‐based methods such as chemometrics, machine learning, and deep
learning are promising tools that lead to a clearer and better understanding of data. Only …

Quasar: easy machine learning for biospectroscopy

M Toplak, ST Read, C Sandt, F Borondics - Cells, 2021 - mdpi.com
Data volumes collected in many scientific fields have long exceeded the capacity of human
comprehension. This is especially true in biomedical research where multiple replicates and …

[HTML][HTML] Comparison of augmentation and pre-processing for deep learning and chemometric classification of infrared spectra

U Blazhko, V Shapaval, V Kovalev, A Kohler - Chemometrics and Intelligent …, 2021 - Elsevier
Infrared spectroscopy hampered by physical distortions from scattering and instrumental
effects. Therefore, it is generally accepted that spectra should be pre-processed before …

[HTML][HTML] INSTRAS: INfrared Spectroscopic imaging-based TRAnsformers for medical image Segmentation

H Lin, K Falahkheirkhah, V Kindratenko… - Machine Learning with …, 2024 - Elsevier
Infrared (IR) spectroscopic imaging is of potentially wide use in medical imaging
applications due to its ability to capture both chemical and spatial information. This …

[HTML][HTML] A sub-ppbv-level acetone and ethanol quantum cascade laser based photoacoustic sensor–characterization and multi-component spectra recording in …

J Pangerl, E Moser, M Müller, S Weigl, S Jobst, T Rück… - Photoacoustics, 2023 - Elsevier
Trace gas analysis in breath is challenging due to the vast number of different components.
We present a highly sensitive quantum cascade laser based photoacoustic setup for breath …

Deep learning-enabled Inference of 3D molecular absorption distribution of biological cells from IR spectra

EA Magnussen, B Zimmermann, U Blazhko… - Communications …, 2022 - nature.com
Infrared spectroscopy delivers abundant information about the chemical composition, as
well as the structural and optical properties of intact samples in a non-destructive manner …

Diffraction-limited mid-infrared microspectroscopy to reveal a micron-thick interfacial water layer signature

A Mozhdehei, A Slodczyk, EA Magnussen, A Kohler… - Analyst, 2023 - pubs.rsc.org
Mid-infrared microspectroscopy is a non-invasive tool for identifying the molecular structure
and chemical composition at the scale of the probe, ie at the scale of the beam …

PCA and PLS Analysis of Lanthanides Using Absorbance and Single-Beam Visible Spectra

HE Lackey, GL Nelson, HM Felmy, X Guo, SA Bryan… - ACS …, 2024 - ACS Publications
During process monitoring applications, referenced optical spectroscopy, such as
absorbance spectroscopy, can suffer from environmental and instrumental fluctuations that …

[HTML][HTML] Scattering correction for samples with cylindrical domains measured with polarized infrared spectroscopy

P Koziol, K Kosowska, P Korecki, TP Wrobel - Analytica Chimica Acta, 2023 - Elsevier
Scattering artifacts are one of the most common effects distorting transmission spectra in
Fourier-Transform Infrared spectroscopy. Their increased impact, strongly diminishing the …