scholarly journals Predictive modelling of the water contact angle of surfaces using attenuated total reflection – Fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR)

The Analyst ◽  
2018 ◽  
Vol 143 (15) ◽  
pp. 3729-3740 ◽  
Author(s):  
S. Mukherjee ◽  
J. Á. Martínez-González ◽  
D. P. Dowling ◽  
A. A. Gowen
Keyword(s):  
Contact Angle ◽  
Fourier Transform ◽  
Partial Least Squares Regression ◽  
Predictive Modelling ◽  
Chemical Imaging ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Least Squares Regression ◽  
Water Contact ◽  
Simple Method

A simple method to model and predict the surface wettability using a combination of ATR-FTIR imaging and PLSR modelling.

scholarly journals Feasibility of attenuated total reflection-fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR) to predict protein adhesion on polymeric surfaces

The Analyst ◽  
2019 ◽  
Vol 144 (5) ◽  
pp. 1535-1545 ◽  
Author(s):  
S. Mukherjee ◽  
J. A. Martinez-Gonzalez ◽  
A. A. Gowen
Keyword(s):  
Fourier Transform ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Chemical Imaging ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Least Squares Regression ◽  
Polymeric Surfaces ◽  
Protein Adhesion

PLSR with ATR-FTIR chemical imaging predicts protein adhesion on polymeric surfaces well (R2 = 0.99, RMSECV = 0.16).

scholarly journals Correction: Feasibility of attenuated total reflection-fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR) to predict protein adhesion on polymeric surfaces

The Analyst ◽  
2020 ◽  
Vol 145 (11) ◽  
pp. 4051-4051
Author(s):  
S. Mukherjee ◽  
J. A. Martinez-Gonzalez ◽  
A. A. Gowen
Keyword(s):  
Fourier Transform ◽  
Least Squares ◽  
Partial Least Squares ◽  
Partial Least Squares Regression ◽  
Chemical Imaging ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Least Squares Regression ◽  
Polymeric Surfaces ◽  
Protein Adhesion

Correction for ‘Feasibility of attenuated total reflection-fourier transform infrared (ATR-FTIR) chemical imaging and partial least squares regression (PLSR) to predict protein adhesion on polymeric surfaces’ by S. Mukherjee et al., Analyst, 2019, 144, 1535–1545. DOI: 10.1039/C8AN01768A

Detection Limits for Blood on Fabrics Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy and Derivative Processing

2016 ◽  
Vol 71 (5) ◽  
pp. 839-846 ◽  
Author(s):  
Zhenyu Lu ◽  
Stephanie A. DeJong ◽  
Brianna M. Cassidy ◽  
Raymond G. Belliveau ◽  
Michael L. Myrick ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Ir Spectra ◽  
Front Surface ◽  
Fourier Transform Infrared ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Least Squares Regression ◽  
Blood Concentrations ◽  
Ft Ir ◽  
Preprocessing Technique

Attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) was used to detect blood stains based on signature protein absorption in the mid-IR region, where intensity changes in the spectrum can be related to blood concentration. Partial least squares regression (PLSR) was applied for multivariate calibrations of IR spectra of blood dilutions on four types of fabric (acrylic, nylon, polyester, and cotton). Gap derivatives (GDs) were applied as a preprocessing technique to optimize the performance of calibration models. We report a much improved IR detection limit (DL) for blood on cotton (2700× in dilution factor units) and the first IR DL reported for blood on nylon (250×). Due to sample heterogeneity caused by fabric hydrophobicity, acrylic fabric produced variable ATR FT-IR spectra that caused poor DLs in concentration units compared to previous work. Polyester showed a similar problem at low blood concentrations that lead to a relatively poor DL as well. However, the increased surface sensitivity and decreased penetration depth of ATR FT-IR make it an excellent choice for detection of small quantities of blood on the front surface of all fabrics tested (0.0010 µg for cotton, 0.0077 µg for nylon, 0.011 µg for acrylic, and 0.0066 µg for polyester).

scholarly journals An easy and reliable method for syringyl: guaiacyl ratio measurement

TAPPI Journal ◽  
2017 ◽  
Vol 16 (03) ◽  
pp. 145-152
Author(s):  
Raquel Prado ◽  
Lisa Weigand ◽  
Shikh M.S.N.S. Zahari ◽  
Xabier Erdocia ◽  
Jason Hallett ◽  
...  
Keyword(s):  
Quantum Coherence ◽  
Partial Least Squares Regression ◽  
Attenuated Total Reflection ◽  
Gas Chromatography Mass Spectrometry ◽  
Least Squares Regression ◽  
Pyrolysis Gas ◽  
Simple Method ◽  
Ratio Measurement ◽  
Complex Process ◽  
G Ratio

Lignin structure elucidation is one of the main targets for biorefinery related research. Because of its complexity, obtaining reproducible results in a straight-forward way is very important. One of the values that is used to compare different lignins is the syringyl:guaiacyl (S/G) ratio, which has been measured in different ways. The most reliable result is obtained for nitrobenzene oxidation, but this involves a complex process. In this work, the S/G ratios measured by pyrolysis-gas chromatography mass spectrometry (py-GCMS) and heteronuclear single quantum coherence-nuclear magnetic resonance (HSQC-NMR) spectroscopy were compared with attenuated total reflection infrared (ATR-IR) spectroscopy results to establish a reliable, quick, and simple method for the measurement. To achieve this, two mathematical models were applied with multivariate data analysis software. A partial least squares regression model for py-GCMS gave the best result.

scholarly journals Distinguishing active from quiescent disease in ANCA-associated vasculitis using attenuated total reflection Fourier-transform infrared spectroscopy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Adam D. Morris ◽  
Camilo L. M. Morais ◽  
Kássio M. G. Lima ◽  
Daniel L. D. Freitas ◽  
Mark E. Brady ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Unmet Need ◽  
Fourier Transform Infrared ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Remission Induction ◽  
Disease Remission ◽  
Anca Associated Vasculitis ◽  
Active Disease ◽  
Quiescent Disease

AbstractThe current lack of a reliable biomarker of disease activity in anti-neutrophil cytoplasmic autoantibody (ANCA) associated vasculitis poses a significant clinical unmet need when determining relapsing or persisting disease. In this study, we demonstrate for the first time that attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy offers a novel and functional candidate biomarker, distinguishing active from quiescent disease with a high degree of accuracy. Paired blood and urine samples were collected within a single UK centre from patients with active disease, disease remission, disease controls and healthy controls. Three key biofluids were evaluated; plasma, serum and urine, with subsequent chemometric analysis and blind predictive model validation. Spectrochemical interrogation proved plasma to be the most conducive biofluid, with excellent separation between the two categories on PC2 direction (AUC 0.901) and 100% sensitivity (F-score 92.3%) for disease remission and 85.7% specificity (F-score 92.3%) for active disease on blind predictive modelling. This was independent of organ system involvement and current ANCA status, with similar findings observed on comparative analysis following successful remission-induction therapy (AUC > 0.9, 100% sensitivity for disease remission, F-score 75%). This promising technique is clinically translatable and warrants future larger study with longitudinal data, potentially aiding earlier intervention and individualisation of treatment.

Analysis of Captan on Nitrile Glove Surfaces Using a Portable Attenuated Total Reflection Fourier Transform Infrared Spectrometer

2005 ◽  
Vol 59 (6) ◽  
pp. 724-731 ◽  
Author(s):  
R. N. Phalen ◽  
Shane S. Que Hee
Keyword(s):  
Fourier Transform ◽  
Fourier Transform Infrared ◽  
Total Reflection ◽  
Attenuated Total Reflection ◽  
Surface Films ◽  
Airflow Rate ◽  
Infrared Spectrometer ◽  
Ftir Spectrometer ◽  
Selection Of ◽  
Solvent Volume

This study developed a method to produce uniform captan surface films on a disposable nitrile glove for quantitation with a portable attenuated total reflection Fourier transform infrared (ATR-FTIR) spectrometer. A permeation test was performed using aqueous captan formulation. Uniform captan surface films were produced using solvent casting with 2-propanol and a 25 mm filter holder connected to a vacuum manifold to control solvent evaporation. The coefficient of variation of the reflectance at 1735 ± 5 cm−1 was minimized by selection of the optimum solvent volume, airflow rate, and evaporation time. At room temperature, the lower to upper quantifiable limits were 0.31–20.7 μg/cm2 ( r = 0.9967; p ≤ 0.05) for the outer glove surface and 0.55–17.5 μg/cm2 ( r = 0.9409; p ≤ 0.05) for the inner surface. Relative humidity and temperature did not affect the uncoated gloves at the wavelength of captan analysis. Glove screening using ATR-FTIR was necessary as a control for between-glove variation. Captan permeation, after 8 hours exposure to an aqueous concentration of 217 mg/mL of Captan 50-WP, was detected at 0.8 ± 0.3 μg/cm2 on the inner glove surface. ATR-FTIR can detect captan permeation and can determine the protectiveness of this glove in the field.

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