Chemometric analysis in Raman spectroscopy from experimental design to machine learning–based modeling

S Guo, J Popp, T Bocklitz - Nature protocols, 2021 - nature.com
Raman spectroscopy is increasingly being used in biology, forensics, diagnostics,
pharmaceutics and food science applications. This growth is triggered not only by …

Fundamentals and Applications of Raman‐Based Techniques for the Design and Development of Active Biomedical Materials

Á Fernández‐Galiana, O Bibikova… - Advanced …, 2024 - Wiley Online Library
Raman spectroscopy is an analytical method based on light–matter interactions that can
interrogate the vibrational modes of matter and provide representative molecular …

Crystal structure determination and refinement via SIR2014

MC Burla, R Caliandro, B Carrozzini… - Journal of Applied …, 2015 - scripts.iucr.org
SIR2014 is the latest program of the SIR suite for crystal structure solution of small, medium
and large structures. A variety of phasing algorithms have been implemented, both ab initio …

Tracking heavy water (D2O) incorporation for identifying and sorting active microbial cells

D Berry, E Mader, TK Lee, D Woebken… - Proceedings of the …, 2015 - National Acad Sciences
Microbial communities are essential to the function of virtually all ecosystems and
eukaryotes, including humans. However, it is still a major challenge to identify microbial cells …

MALDIquant: a versatile R package for the analysis of mass spectrometry data

S Gibb, K Strimmer - Bioinformatics, 2012 - academic.oup.com
MALDIquant is an R package providing a complete and modular analysis pipeline for
quantitative analysis of mass spectrometry data. MALDIquant is specifically designed with …

A robust, agnostic molecular biosignature based on machine learning

HJ Cleaves, G Hystad, A Prabhu… - Proceedings of the …, 2023 - National Acad Sciences
The search for definitive biosignatures—unambiguous markers of past or present life—is a
central goal of paleobiology and astrobiology. We used pyrolysis–gas chromatography …

A full-scale clinical prototype for proton range verification using prompt gamma-ray spectroscopy

F Hueso-González, M Rabe, TA Ruggieri… - Physics in Medicine …, 2018 - iopscience.iop.org
We present a full-scale clinical prototype system for in vivo range verification of proton pencil-
beams using the prompt gamma-ray spectroscopy method. The detection system consists of …

How to pre-process Raman spectra for reliable and stable models?

T Bocklitz, A Walter, K Hartmann, P Rösch, J Popp - Analytica chimica acta, 2011 - Elsevier
Raman spectroscopy in combination with chemometrics is gaining more and more
importance for answering biological questions. This results from the fact that Raman …

Towards a fast, high specific and reliable discrimination of bacteria on strain level by means of SERS in a microfluidic device

A Walter, A März, W Schumacher, P Rösch, J Popp - Lab on a Chip, 2011 - pubs.rsc.org
The interest in a fast, high specific and reliable detection method for bacteria identification is
increasing. We will show that the application of vibrational spectroscopy is feasible for the …

Analysis of X‐ray spectra by iterative least squares (AXIL): New developments

B Vekemans, K Janssens, L Vincze… - X‐Ray …, 1994 - Wiley Online Library
The functionality of the computer package AXIL (Analysis of X‐ray spectra by Iterative Least
squares), suitable for the evaluation of energy‐dispersive X‐ray spectra, has been extended …