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 …
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 …
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 …
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
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 …
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 …
quantitative analysis of mass spectrometry data. MALDIquant is specifically designed with …
A robust, agnostic molecular biosignature based on machine learning
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 …
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 …
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 …
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 …
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 …
squares), suitable for the evaluation of energy‐dispersive X‐ray spectra, has been extended …