46615
2017
2017
eng
47
56
10
20
article
Springer
Heidelberg
1
--
--
--
Subambient pressure electrospray ionization ion mobility spectrometry
The pressure dependence of sheath gas assisted electrospray ionization (ESI) was investigated based on two complementary experimental setups, namely an ESI-ion mobility (IM) spectrometer and an ESI capillary - Faraday plate setup housed in an optically accessible vacuum chamber. The ESI-IM spectrometer is capable of working in the pressure range between 300 and 1000 mbar. Another aim was the assessment of the analytical capabilities of a subambient pressure ESI-IM spectrometer. The pressure dependence of ESI was characterized by imaging the electrospray and recording current-voltage (I-U) curves. Qualitatively different behavior was observed in both setups. While the current rises continuously with the voltage in the capillary-plate setup, a sharp increase of the current was measured in the IM spectrometer above a pressure-dependent threshold voltage. The different character can be attributed to the detection of different species in both experiments. In the capillary-plate experiment, a multitude of charged species are detected while only desolvated ions attribute to the IM spectrometer signal. This finding demonstrates the utility of IM spectrometry for the characterization of ESI, since in contrast to the capillary-plate setup, the release of ions from the electrospray droplets can be observed. The I-U curves change significantly with pressure. An important result is the reduction of the maximum current with decreasing pressure. The connected loss of ionization efficiency can be compensated by a more efficient transfer of ions in the IM spectrometer at increased E/N. Thus, similar limits of detection could be obtained at 500 mbar and 1 bar.
International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry
10.1007/s12127-017-0215-x
1435-6163
1865-4584
wos:2017
WOS:000404431800007
Zuhlke, M (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., mzuehlke@uni-potsdam.de
German Federal Ministry for Economic Affairs and Energy (BMWi) through the AiF [KF2167703NT2]
importub
2020-04-20T02:57:02+00:00
filename=package.tar
015c5840ac76e25169602f525a2ef025
Martin Zühlke
Karl Zenichowski
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
Electrospray ionization
eng
uncontrolled
Subambient pressure
eng
uncontrolled
Imaging
Institut für Chemie
Referiert
Import
58248
2020
2020
eng
5247
5260
14
22
412
article
Springer
Heidelberg
1
2020-06-02
2020-06-02
--
Sub-ambient pressure IR-MALDI ion mobility spectrometer for the determination of low and high field mobilities
A new ion mobility (IM) spectrometer, enabling mobility measurements in the pressure range between 5 and 500 mbar and in the reduced field strength range E/N of 5-90 Td, was developed and characterized. Reduced mobility (K-0) values were studied under low E/N (constant value) as well as high E/N (deviation from low field K-0) for a series of molecular ions in nitrogen. Infrared matrix-assisted laser desorption ionization (IR-MALDI) was used in two configurations: a source working at atmospheric pressure (AP) and, for the first time, an IR-MALDI source working with a liquid (aqueous) matrix at sub-ambient/reduced pressure (RP). The influence of RP on IR-MALDI was examined and new insights into the dispersion process were gained. This enabled the optimization of the IM spectrometer for best analytical performance. While ion desolvation is less efficient at RP, the transport of ions is more efficient, leading to intensity enhancement and an increased number of oligomer ions. When deciding between AP and RP IR-MALDI, a trade-off between intensity and resolving power has to be considered. Here, the low field mobility of peptide ions was first measured and compared with reference values from ESI-IM spectrometry (at AP) as well as collision cross sections obtained from molecular dynamics simulations. The second application was the determination of the reduced mobility of various substituted ammonium ions as a function of E/N in nitrogen. The mobility is constant up to a threshold at high E/N. Beyond this threshold, mobility increases were observed. This behavior can be explained by the loss of hydrated water molecules.
Analytical and bioanalytical chemistry : a merger of Fresenius' journal of analytical chemistry, Analusis and Quimica analitica
10.1007/s00216-020-02735-0
32488389
1618-2642
1618-2650
outputup:dataSource:WoS:2020
WOS:000537384400002
Villatoro, J (corresponding author), Univ Potsdam, Phys Chem, Karl Lieblatecht Str 24-25, D-14476 Potsdam, Germany.; Villatoro, J (corresponding author), Konrad Zuse Zentrum Informat Tech Berlin, Takustr 7, D-14195 Berlin, Germany., villatoro@uni-potsdam.de
German Excellence Initiative (DFG - Deutsche; Forschungsgemeinschaft)German Research Foundation (DFG); School of; Analytical Sciences Adlershof (SALSA)
Villatoro, José
2023-03-06T08:59:23+00:00
sword
importub
filename=package.tar
0603692475f9fe8e9c893b0390eaf1b7
1459122-4
2071767-2
false
true
José Andrés Villatoro Leal
Martin Zühlke
Daniel Riebe
Toralf Beitz
Marcus Weber
Hans-Gerd Löhmannsröben
eng
uncontrolled
ion mobility spectrometry
eng
uncontrolled
IR-MALDI
eng
uncontrolled
high field mobility
eng
uncontrolled
dub-ambient
eng
uncontrolled
pressure
eng
uncontrolled
peptides
Chemie und zugeordnete Wissenschaften
Biowissenschaften; Biologie
Institut für Physik und Astronomie
Referiert
Import
50389
2019
2019
eng
108
117
10
436
article
Elsevier
Amsterdam
1
--
2019-10-27
--
Structural characterization of synthetic peptides using electrospray ion mobility spectrometry and molecular dynamics simulations
Electrospray ionization-ion mobility spectrometry was employed for the determination of collision cross sections (CCS) of 25 synthetically produced peptides in the mass range between 540-3310 Da. The experimental measurement of the CCS is complemented by their calculation applying two different methods. One prediction method is the intrinsic size parameter (ISP) method developed by the Clemmer group. The second new method is based on the evaluation of molecular dynamics (MD) simulation trajectories as a whole, resulting in a single, averaged collision cross-section value for a given peptide in the gas phase. A high temperature MD simulation is run in order to scan through the whole conformational space. The lower temperature conformational distribution is obtained through thermodynamic reweighting. In the first part, various correlations, e.g. CCS vs. mass and inverse mobility vs. m/z correlations, are presented. Differences in CCS between peptides are also discussed in terms of their respective mass and m/z differences, as well as their respective structures. In the second part, measured and calculated CCS are compared. The agreement between the prediction results and the experimental values is in the same range for both calculation methods. While the calculation effort of the ISP method is much lower, the MD method comprises several tools providing deeper insights into the conformations of peptides. Advantages and limitations of both methods are discussed. Based on the separation of two pairs of linear and cyclic peptides of virtually the same mass, the influence of the structure on the cross sections is discussed. The shift in cross section differences and peak shape after transition from the linear to the cyclic peptide can be well understood by applying different MD tools, e.g. the root-mean-square deviation (RMSD) and the root mean square fluctuation (RMSF). (C) 2018 Elsevier B.V. All rights reserved.
International Journal of Mass Spectrometry
10.1016/j.ijms.2018.10.036
1387-3806
1873-2798
wos:2019
WOS:000455482000016
Villatoro, J (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., jvillato@uni-potsdam.de
German Excellence Initiative (DFG - Deutsche Forschungsgemeinschaft)German Research Foundation (DFG); School of Analytical Sciences Adlershof (SALSA); Bundesanstalt fur Materialforschung und-prufung (BAM)
2021-04-19T07:05:56+00:00
sword
importub
filename=package.tar
334f5177f64a69ef3d9cc5b72cea1190
Villatoro, José
false
true
José Andrés Villatoro
M. Weber
Martin Zühlke
A. Lehmann
Karl Zenichowski
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
O. Kreuzer
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
Electrospray ionization
eng
uncontrolled
Peptides
eng
uncontrolled
Collision cross-section
eng
uncontrolled
Molecular dynamics
Chemie und zugeordnete Wissenschaften
Institut für Physik und Astronomie
Referiert
Import
44417
2020
2020
eng
17
2
20
article
MDPI
Basel
1
2020-01-11
2020-01-11
--
Soil Nutrient Detection for Precision Agriculture Using Handheld Laser-Induced Breakdown Spectroscopy (LIBS) and Multivariate Regression Methods (PLSR, Lasso and GPR)
Precision agriculture (PA) strongly relies on spatially differentiated sensor information. Handheld instruments based on laser-induced breakdown spectroscopy (LIBS) are a promising sensor technique for the in-field determination of various soil parameters. In this work, the potential of handheld LIBS for the determination of the total mass fractions of the major nutrients Ca, K, Mg, N, P and the trace nutrients Mn, Fe was evaluated. Additionally, other soil parameters, such as humus content, soil pH value and plant available P content, were determined. Since the quantification of nutrients by LIBS depends strongly on the soil matrix, various multivariate regression methods were used for calibration and prediction. These include partial least squares regression (PLSR), least absolute shrinkage and selection operator regression (Lasso), and Gaussian process regression (GPR). The best prediction results were obtained for Ca, K, Mg and Fe. The coefficients of determination obtained for other nutrients were smaller. This is due to much lower concentrations in the case of Mn, while the low number of lines and very weak intensities are the reason for the deviation of N and P. Soil parameters that are not directly related to one element, such as pH, could also be predicted. Lasso and GPR yielded slightly better results than PLSR. Additionally, several methods of data pretreatment were investigated.
Sensors
10.3390/s20020418
1424-8220
Universität Potsdam
PA 2020_006
1243.51
418
<a href="https://doi.org/10.25932/publishup-44418">Zweitveröffentlichung in der Schriftenreihe Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 815</a>
CC-BY - Namensnennung 4.0 International
Alexander Erler
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
Robin Gebbers
eng
uncontrolled
LIBS
eng
uncontrolled
lasso
eng
uncontrolled
PLS regression
eng
uncontrolled
gaussian processes
eng
uncontrolled
soil
eng
uncontrolled
precision agriculture
eng
uncontrolled
nutrients
Ingenieurwissenschaften und zugeordnete Tätigkeiten
open_access
Institut für Chemie
Referiert
Publikationsfonds der Universität Potsdam
Open Access
44418
2019
2020
eng
19
815
postprint
1
2020-02-06
2020-02-06
--
Soil Nutrient Detection for Precision Agriculture Using Handheld Laser-Induced Breakdown Spectroscopy (LIBS) and Multivariate Regression Methods (PLSR, Lasso and GPR)
Precision agriculture (PA) strongly relies on spatially differentiated sensor information. Handheld instruments based on laser-induced breakdown spectroscopy (LIBS) are a promising sensor technique for the in-field determination of various soil parameters. In this work, the potential of handheld LIBS for the determination of the total mass fractions of the major nutrients Ca, K, Mg, N, P and the trace nutrients Mn, Fe was evaluated. Additionally, other soil parameters, such as humus content, soil pH value and plant available P content, were determined. Since the quantification of nutrients by LIBS depends strongly on the soil matrix, various multivariate regression methods were used for calibration and prediction. These include partial least squares regression (PLSR), least absolute shrinkage and selection operator regression (Lasso), and Gaussian process regression (GPR). The best prediction results were obtained for Ca, K, Mg and Fe. The coefficients of determination obtained for other nutrients were smaller. This is due to much lower concentrations in the case of Mn, while the low number of lines and very weak intensities are the reason for the deviation of N and P. Soil parameters that are not directly related to one element, such as pH, could also be predicted. Lasso and GPR yielded slightly better results than PLSR. Additionally, several methods of data pretreatment were investigated.
Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
10.25932/publishup-44418
urn:nbn:de:kobv:517-opus4-444183
1866-8372
Sensors 20 (2020) 2, 418 DOI: 10.3390/s20020418
418
<a href="http://publishup.uni-potsdam.de/44417">Bibliographieeintrag der Originalveröffentlichung/Quelle</a>
false
false
CC-BY - Namensnennung 4.0 International
Alexander Erler
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
Robin Gebbers
Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
815
eng
uncontrolled
LIBS
eng
uncontrolled
lasso
eng
uncontrolled
PLS regression
eng
uncontrolled
gaussian processes
eng
uncontrolled
soil
eng
uncontrolled
precision agriculture
eng
uncontrolled
nutrients
Ingenieurwissenschaften und zugeordnete Tätigkeiten
open_access
Institut für Chemie
Referiert
Open Access
Universität Potsdam
https://publishup.uni-potsdam.de/files/44418/pmnr815.pdf
50147
2017
2017
eng
1266
1273
8
82
article
Wiley-VCH
Weinheim
1
--
2017-10-13
--
Real-Time Reaction Monitoring of an Organic Multistep Reaction by Electrospray Ionization-Ion Mobility Spectrometry
The capability of electrospray ionization (ESI)-ion mobility (IM) spectrometry for reaction monitoring is assessed both as a stand-alone real-time technique and in combination with HPLC. A three-step chemical reaction, consisting of a Williamson ether synthesis followed by a hydrogenation and an N-alkylation step, is chosen for demonstration. Intermediates and products are determined with a drift time to mass-per-charge correlation. Addition of an HPLC column to the setup increases the separation power and allows the determination of further species. Monitoring of the intensities of the various species over the reaction time allows the detection of the end of reaction, determination of the rate-limiting step, observation of the system response in discontinuous processes, and optimization of the mass ratios of the starting materials. However, charge competition in ESI influences the quantitative detection of substances in the reaction mixture. Therefore, two different methods are investigated, which allow the quantification and investigation of reaction kinetics. The first method is based on the pre-separation of the compounds on an HPLC column and their subsequent individual detection in the ESI-IM spectrometer. The second method involves an extended calibration procedure, which considers charge competition effects and facilitates nearly real-time quantification.
ChemPlusChem
10.1002/cplu.201700296
2192-6506
wos:2017
WOS:000414852400004
Lohmannsroben, HG (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., loehm@uni-potsdam.de
German Federal Ministry for Economic Affairs and Energy (BMWi) through AiF [KF2167703NT2]
2021-03-31T11:14:05+00:00
sword
importub
filename=package.tar
413891cd78979357457c89db3ee1f55e
false
true
Martin Zühlke
Stephan Sass
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
eng
uncontrolled
electrospray ionization
eng
uncontrolled
HPLC
eng
uncontrolled
ion mobility spectrometry
eng
uncontrolled
reaction mechanisms
eng
uncontrolled
reaction monitoring
Chemie und zugeordnete Wissenschaften
Institut für Chemie
Referiert
Import
53840
2021
2021
eng
23742
23749
8
37
6
article
ACS Publications
Washington, DC
1
2021-09-10
2021-09-10
--
Photodynamic inactivation of E. coli bacteria via carbon nanodots
The increasing development of antibiotic resistance in bacteria has been a major problem for years, both in human and veterinary medicine. Prophylactic measures, such as the use of vaccines, are of great importance in reducing the use of antibiotics in livestock. These vaccines are mainly produced based on formaldehyde inactivation. However, the latter damages the recognition elements of the bacterial proteins and thus could reduce the immune response in the animal. An alternative inactivation method developed in this work is based on gentle photodynamic inactivation using carbon nanodots (CNDs) at excitation wavelengths λex > 290 nm. The photodynamic inactivation was characterized on the nonvirulent laboratory strain Escherichia coli K12 using synthesized CNDs. For a gentle inactivation, the CNDs must be absorbed into the cytoplasm of the E. coli cell. Thus, the inactivation through photoinduced formation of reactive oxygen species only takes place inside the bacterium, which means that the outer membrane is neither damaged nor altered. The loading of the CNDs into E. coli was examined using fluorescence microscopy. Complete loading of the bacterial cells could be achieved in less than 10 min. These studies revealed a reversible uptake process allowing the recovery and reuse of the CNDs after irradiation and before the administration of the vaccine. The success of photodynamic inactivation was verified by viability assays on agar. In a homemade flow photoreactor, the fastest successful irradiation of the bacteria could be carried out in 34 s. Therefore, the photodynamic inactivation based on CNDs is very effective. The membrane integrity of the bacteria after irradiation was verified by slide agglutination and atomic force microscopy. The method developed for the laboratory strain E. coli K12 could then be successfully applied to the important avian pathogens Bordetella avium and Ornithobacterium rhinotracheale to aid the development of novel vaccines.
ACS omega / American Chemical Society
10.1021/acsomega.1c01700
2470-1343
34568654
<a href="https://doi.org/10.25932/publishup-53842">Zweitveröffentlichung in der Schriftenreihe Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 1220</a>
Zühlke, M (corresponding author), Univ Potsdam, Phys Chem, D-14476 Potsdam, Germany.
WOS:000699954000011
2861993-6
German Federal Ministry for Food and Agriculture (BMEL)
2817600712
Deutsche ForschungsgemeinschaftGerman Research Foundation (DFG)
Open Access Publishing Fund of University of Potsdam
Zühlke, Martin
CC-BY-NC-ND - Namensnennung, nicht kommerziell, keine Bearbeitungen 4.0 International
Martin Zühlke
Till Thomas Meiling
Phillip Roder
Daniel Riebe
Toralf Beitz
Ilko Bald
Hans-Gerd Löhmannsröben
Traute Janßen
Marcel Erhard
Alexander Repp
eng
uncontrolled
Bacteria
eng
uncontrolled
Genetics
eng
uncontrolled
Fluorescence
eng
uncontrolled
Photodynamics
eng
uncontrolled
Irradiation
Chemie und zugeordnete Wissenschaften
Chemische Verfahrenstechnik
Institut für Chemie
Extern
Referiert
Publikationsfonds der Universität Potsdam
Gold Open-Access
53842
2021
2022
eng
23742
23749
postprint
Universität Potsdam
Potsdam
1
2022-02-14
2022-02-14
--
Photodynamic Inactivation of E. coli Bacteria via Carbon Nanodots
The increasing development of antibiotic resistance in bacteria has been a major problem for years, both in human and veterinary medicine. Prophylactic measures, such as the use of vaccines, are of great importance in reducing the use of antibiotics in livestock. These vaccines are mainly produced based on formaldehyde inactivation. However, the latter damages the recognition elements of the bacterial proteins and thus could reduce the immune response in the animal. An alternative inactivation method developed in this work is based on gentle photodynamic inactivation using carbon nanodots (CNDs) at excitation wavelengths λex > 290 nm. The photodynamic inactivation was characterized on the nonvirulent laboratory strain Escherichia coli K12 using synthesized CNDs. For a gentle inactivation, the CNDs must be absorbed into the cytoplasm of the E. coli cell. Thus, the inactivation through photoinduced formation of reactive oxygen species only takes place inside the bacterium, which means that the outer membrane is neither damaged nor altered. The loading of the CNDs into E. coli was examined using fluorescence microscopy. Complete loading of the bacterial cells could be achieved in less than 10 min. These studies revealed a reversible uptake process allowing the recovery and reuse of the CNDs after irradiation and before the administration of the vaccine. The success of photodynamic inactivation was verified by viability assays on agar. In a homemade flow photoreactor, the fastest successful irradiation of the bacteria could be carried out in 34 s. Therefore, the photodynamic inactivation based on CNDs is very effective. The membrane integrity of the bacteria after irradiation was verified by slide agglutination and atomic force microscopy. The method developed for the laboratory strain E. coli K12 could then be successfully applied to the important avian pathogens Bordetella avium and Ornithobacterium rhinotracheale to aid the development of novel vaccines.
Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
10.25932/publishup-53842
urn:nbn:de:kobv:517-opus4-538425
1866-8372
<a href="http://publishup.uni-potsdam.de/53840">Bibliographieeintrag der Originalveröffentlichung/Quelle</a>
CC-BY-NC-ND - Namensnennung, nicht kommerziell, keine Bearbeitungen 4.0 International
Martin Zühlke
Till Thomas Meiling
Phillip Roder
Daniel Riebe
Toralf Beitz
Ilko Bald
Hans-Gerd Löhmannsröben
Traute Janßen
Marcel Erhard
Alexander Repp
Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
1220
eng
uncontrolled
Bacteria
eng
uncontrolled
Genetics
eng
uncontrolled
Fluorescence
eng
uncontrolled
Photodynamics
eng
uncontrolled
Irradiation
Naturwissenschaften und Mathematik
open_access
Referiert
Green Open-Access
Universität Potsdam
https://publishup.uni-potsdam.de/files/53842/pmnr1220.pdf
34776
2013
2013
eng
7031
7039
9
22
405
article
Springer
Heidelberg
1
--
--
--
Laser ionization of H2S and ion-molecule reactions of H3S+ in laser-based ion mobility spectrometry and drift cell time-of-flight mass spectrometry
The detection of hydrogen sulfide (H2S) by 2 + 1 resonance-enhanced multi-photon ionization (REMPI) and the application of H2S as a laser dopant for the detection of polar compounds in laser ion mobility (IM) spectrometry at atmospheric pressure were investigated. Underlying ionization mechanisms were elucidated by additional studies employing a drift cell interfaced to a time-of-flight mass spectrometer. Depending on the pressure, the primary ions H2S+, HS+, S+, and secondary ions, such as H3S+, were observed. The 2 + 1 REMPI spectrum of H2S near lambda = 302.5 nm was recorded at atmospheric pressure. Furthermore, the limit of detection and the linear range were established. In the second part of the work, H2S was investigated as an H2O analogous laser dopant for the ionization of polar substances by proton transfer. H2S exhibits a proton affinity (PA) similar to that of H2O, but a significantly lower ionization energy facilitating laser ionization. Ion-molecule reactions (IMR) of H3S+ with a variety of polar substances with PA between 754.6 and 841.6 kJ/mol were investigated. Representatives of different compound classes, including alcohols, ketones, esters, and nitroaromatics were analyzed. The IM spectra resulting from IMR of H3S+ and H3O+ with these substances are similar in structure, i.e., protonated monomer and dimer ion peaks are found depending on the analyte concentration.
Analytical & bioanalytical chemistry
10.1007/s00216-013-7186-5
1618-2642
wos:2011-2013
WOS:000323651900016
Lohmannsroben, HG (reprint author), Univ Potsdam, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., loeh@chem.uni-potsdam.de
German Federal Ministry of Education and Research (BMBF); ForMaT project
Daniel Riebe
Robert Laudien
Christian Brendler
Toralf Beitz
Hans-Gerd Löhmannsröben
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
Mass spectrometry
eng
uncontrolled
REMPI
eng
uncontrolled
Hydrogen sulfide
eng
uncontrolled
Proton transfer reaction
Institut für Chemie
Referiert
44687
2016
2016
eng
197
207
11
19
article
Springer
Heidelberg
1
--
--
--
IR-MALDI ion mobility spectrometry: physical source characterization and application as HPLC detector
Infrared matrix-assisted laser dispersion and ionization (IR-MALDI) in combination with ion mobility (IM) spectrometry enables the direct analysis of biomolecules in aqueous solution. The release of ions directly from an aqueous solution is based on a phase explosion, induced by the absorption of an IR laser pulse, which disperses the liquid as vapor, nano-and micro-droplets. The ionization process is characterized initially by a broad spatial distribution of the ions, which is a result of complex fluid dynamics and desolvation kinetics. These processes have a profound effect on the shape and width of the peaks in the IM spectra. In this work, the transport of ions by the phase explosion-induced shockwave could be studied independently from the transport by the electric field. The shockwave-induced mean velocities of the ions at different time scales were determined through IM spectrometry and shadowgraphy. The results show a deceleration of the ions from 118 m.s(-1) at a distance of 400 mu m from the liquid surface to 7.1 m.s(-1) at a distance of 10 mm, which is caused by a pile-up effect. Furthermore, the desolvation kinetics were investigated and a first-order desolvation constant of 325 +/- 50 s(-1) was obtained. In the second part, the IR-MALDI-IM spectrometer is used as an HPLC detector for the two-dimensional separation of a pesticide mixture.
International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry
10.1007/s12127-016-0208-1
1435-6163
1865-4584
wos2016:2019
WOS:000391091700004
Villatoro, J (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.; Villatoro, J (reprint author), Zuse Inst Berlin, Takustr 7, D-14195 Berlin, Germany.; Villatoro, J (reprint author), BAM Fed Inst Mat Res & Testing, Richard Willstatter Str 11, D-12489 Berlin, Germany.; Villatoro, J (reprint author), Humboldt Univ, Sch Analyt Sci Adlershof SALSA, Unter Linden 6, D-10099 Berlin, Germany., jvillato@uni-potsdam.de
German Excellence Initiative (DFG - Deutsche Forschungsgemeinschaft); School of Analytical Sciences Adlershof (SALSA); Bundesanstalt fur Materialforschung und-prufung (BAM)
importub
2020-03-22T12:16:01+00:00
filename=package.tar
199b10b46134d1e70ebe8372593bb776
José Andrés Villatoro
Martin Zühlke
Daniel Riebe
Toralf Beitz
Marcus Weber
Jens Riedel
Hans-Gerd Löhmannsröben
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
IR-MALDI
eng
uncontrolled
Shadowgraphy
eng
uncontrolled
Laser
eng
uncontrolled
Imaging
eng
uncontrolled
HPLC
Institut für Chemie
Referiert
Import
45021
2016
2016
eng
6259
6268
10
408
article
Springer
Heidelberg
1
--
--
--
IR-MALDI ion mobility spectrometry
The novel combination of infrared matrix-assisted laser dispersion and ionization (IR-MALDI) with ion mobility (IM) spectrometry makes it possible to investigate biomolecules in their natural environment, liquid water. As an alternative to an ESI source, the IR-MALDI source was implemented in an in-house-developed ion mobility (IM) spectrometer. The release of ions directly from an aqueous solution is based on a phase explosion, induced by the absorption of an IR laser pulse (lambda = 2.94 mu m, 6 ns pulse width), which disperses the liquid as nano- and micro-droplets. The prerequisites for the application of IR-MALDI-IM spectrometry as an analytical method are narrow analyte ion signal peaks for a high spectrometer resolution. This can only be achieved by improving the desolvation of ions. One way to full desolvation is to give the cluster ions sufficient time to desolvate. Two methods for achieving this are studied: the implementation of an additional drift tube, as in ESI-IM-spectrometry, and the delayed extraction of the ions. As a result of this optimization procedure, limits of detection between 5 nM and 2.5 mu M as well as linear dynamic ranges of 2-3 orders of magnitude were obtained for a number of substances. The ability of this method to analyze simple mixtures is illustrated by the separation of two different surfactant mixtures.
Analytical and bioanalytical chemistry : a merger of Fresenius' journal of analytical chemistry and Analusis
10.1007/s00216-016-9739-x
27370689
1618-2642
1618-2650
wos2016:2019
WOS:000382681900004
Villatoro, J (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.; Villatoro, J (reprint author), BAM Fed Inst Mat Res & Testing, Richard Willstatter Str 11, D-12489 Berlin, Germany.; Villatoro, J (reprint author), Humboldt Univ, Sch Analyt Sci Adlershof SALSA, AdlershofUnter Linden 6, D-10099 Berlin, Germany., jvillato@uni-potsdam.de
German Excellence Initiative (DFG - Deutsche Forschungsgemeinschaft); School of Analytical Sciences Adlershof (SALSA)
importub
2020-03-22T15:03:01+00:00
filename=package.tar
f2717b073a3bd9869f4f71add6b21bf7
José Andrés Villatoro
Martin Zühlke
Daniel Riebe
Jens Riedel
Toralf Beitz
Hans-Gerd Löhmannsröben
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
IR-MALDI
eng
uncontrolled
Laser
Institut für Chemie
Referiert
Import
34775
2013
2013
eng
7019
7029
11
22
405
article
Springer
Heidelberg
1
--
--
--
Investigation of neuroleptics and other aromatic compounds by laser-based ion mobility mass spectrometry
Laser-based ion mobility (IM) spectrometry was used for the detection of neuroleptics and PAH. A gas chromatograph was connected to the IM spectrometer in order to investigate compounds with low vapour pressure. The substances were ionized by resonant two-photon ionization at the wavelengths lambda = 213 and 266 nm and pulse energies between 50 and 300 mu J. Ion mobilities, linear ranges, limits of detection and response factors are reported. Limits of detection for the substances are in the range of 1-50 fmol. Additionally, the mechanism of laser ionization at atmospheric pressure was investigated. First, the primary product ions were determined by a laser-based time-of-flight mass spectrometer with effusive sample introduction. Then, a combination of a laser-based IM spectrometer and an ion trap mass spectrometer was developed and characterized to elucidate secondary ion-molecule reactions that can occur at atmospheric pressure. Some substances, namely naphthalene, anthracene, promazine and thioridazine, could be detected as primary ions (radical cations), while other substances, in particular acridine, phenothiazine and chlorprothixene, are detected as secondary ions (protonated molecules). The results are interpreted on the basis of quantum chemical calculations, and an ionization mechanism is proposed.
Analytical & bioanalytical chemistry
10.1007/s00216-012-6654-7
1618-2642
wos:2011-2013
WOS:000323651900015
Lohmannsroben, HG (reprint author), Univ Potsdam, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., loeh@chem.uni-potsdam.de
BMBF; ForMaT II project [FKZ: 03FO1042]
Christian Brendler
Daniel Riebe
Thomas Ritschel
Toralf Beitz
Hans-Gerd Löhmannsröben
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
Mass spectrometry
eng
uncontrolled
Gas chromatography
eng
uncontrolled
Laser ionization
eng
uncontrolled
REMPI
eng
uncontrolled
Neuroleptics
Institut für Chemie
Referiert
58403
2020
2020
eng
7899
7911
13
28
412
article
Springer
Heidelberg
1
2020-09-12
2020-09-12
--
In situ monitoring of photocatalyzed isomerization reactions on a microchip flow reactor by IR-MALDI ion mobility spectrometry
The visible-light photocatalyticE/Zisomerization of olefins can be mediated by a wide spectrum of triplet sensitizers (photocatalysts). However, the search for the most efficient photocatalysts through screenings in photo batch reactors is material and time consuming. Capillary and microchip flow reactors can accelerate this screening process. Combined with a fast analytical technique for isomer differentiation, these reactors can enable high-throughput analyses. Ion mobility (IM) spectrometry is a cost-effective technique that allows simple isomer separation and detection on the millisecond timescale. This work introduces a hyphenation method consisting of a microchip reactor and an infrared matrix-assisted laser desorption ionization (IR-MALDI) ion mobility spectrometer that has the potential for high-throughput analysis. The photocatalyzedE/Zisomerization of ethyl-3-(pyridine-3-yl)but-2-enoate (E-1) as a model substrate was chosen to demonstrate the capability of this device. Classic organic triplet sensitizers as well as Ru-, Ir-, and Cu-based complexes were tested as catalysts. The ionization efficiency of theZ-isomer is much higher at atmospheric pressure which is due to a higher proton affinity. In order to suppress proton transfer reactions by limiting the number of collisions, an IM spectrometer working at reduced pressure (max. 100 mbar) was employed. This design reduced charge transfer reactions and allowed the quantitative determination of the reaction yield in real time. Among 14 catalysts tested, four catalysts could be determined as efficient sensitizers for theE/Zisomerization of ethyl cinnamate derivativeE-1. Conversion rates of up to 80% were achieved in irradiation time sequences of 10 up to 180 s. With respect to current studies found in the literature, this reduces the acquisition times from several hours to only a few minutes per scan.
Analytical and bioanalytical chemistry : a merger of Fresenius' journal of analytical chemistry, Analusis and Quimica analitica
10.1007/s00216-020-02923-y
32918557
1618-2642
1618-2650
outputup:dataSource:WoS:2020
WOS:000568638700002
Prufert, C; Lohmannsroben, HG (corresponding author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., cpruefert@uni-potsdam.de; loeh@chem.uni-potsdam.de
Projekt DEAL; Deutsche Forschungsgemeinschaft (DFG, German Research; Foundation)German Research Foundation (DFG) [275653032 (FOR 2177)]
Prüfert, Chris
Löhmannsröben, Hans-Gerd
2023-03-17T06:49:11+00:00
sword
importub
filename=package.tar
3959374a59127361b82aafc94a1a92b6
1459122-4
2071767-2
false
true
CC-BY - Namensnennung 4.0 International
Chris Prüfert
Raphael David Urban
Tillmann Georg Fischer
José Andrés Villatoro
Daniel Riebe
Toralf Beitz
Detlev Belder
Kirsten Zeitler
Hans-Gerd Löhmannsröben
eng
uncontrolled
microchip
eng
uncontrolled
reaction monitoring
eng
uncontrolled
IR-MALDI
eng
uncontrolled
ion mobility spectrometry
eng
uncontrolled
photochemistry
eng
uncontrolled
photocatalysis
eng
uncontrolled
Olefin isomerization
Chemie und zugeordnete Wissenschaften
Institut für Chemie
Referiert
Import
Hybrid Open-Access
37602
2014
2014
eng
1030
1038
9
9
68
article
Society for Applied Spectroscopy
Frederick
1
--
--
--
High-resolution spectrometer using combined dispersive and interferometric wavelength separation for raman and laser-induced Breakdown Spectroscopy (LIBS)
In this paper the concept of a compact high-resolution spectrometer based on the combination of dispersive and interferometric elements is presented. Dispersive elements are used to spectrally resolve the light in one direction with coarse resolution (Delta lambda < 0.5 nm), while perpendicular to that direction an etalon provides high spectral resolution (Delta lambda < 50 pm). This concept for two-dimensional spectroscopy has been implemented for the wavelength range lambda = 350-650 nm. Appropriate algorithms for reconstructing spectra from the two-dimensional raw data and for wavelength calibration were established in an analysis software. Potential applications for this new spectrometer are Raman and laser-induced breakdown spectroscopy (LIBS). Resolutions down to 28 pm (routinely 54 pm) could be realized for these applications.
Applied spectroscopy : an international journal of spectroscopy ; official publication of the Society for Applied Spectroscopy
10.1366/13-07426
25226257
0003-7028
1943-3530
wos:2014
WOS:000340865400014
Lohmannsroben, HG (reprint author), Univ Potsdam, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., loeh@chem.uni-potsdam.de
German Federal Ministry for Economic Affairs and Energy (BMWi) through AiF [KF2167702FK9]
Daniel Riebe
Toralf Beitz
Carsten Dosche
Hans-Gerd Löhmannsröben
Volker Raab
Corinna Raab
Matthias Unverzagt
eng
uncontrolled
Raman spectroscopy
eng
uncontrolled
Laser-induced breakdown spectroscopy
eng
uncontrolled
LIBS
eng
uncontrolled
Fabry-Perot etalon
eng
uncontrolled
High-resolution spectrometer
Institut für Chemie
Referiert
44664
2016
2016
eng
4756
4764
9
39
article
Wiley-VCH
Weinheim
1
--
--
--
High-performance liquid chromatography with electrospray ionization ion mobility spectrometry: Characterization, data management, and applications
The combination of high-performance liquid chromatography and electrospray ionization ion mobility spectrometry facilitates the two-dimensional separation of complex mixtures in the retention and drift time plane. The ion mobility spectrometer presented here was optimized for flow rates customarily used in high-performance liquid chromatography between 100 and 1500 mu L/min. The characterization of the system with respect to such parameters as the peak capacity of each time dimension and of the 2D spectrum was carried out based on a separation of a pesticide mixture containing 24 substances. While the total ion current chromatogram is coarsely resolved, exhibiting coelutions for a number of compounds, all substances can be separately detected in the 2D plane due to the orthogonality of the separations in retention and drift dimensions. Another major advantage of the ion mobility detector is the identification of substances based on their characteristic mobilities. Electrospray ionization allows the detection of substances lacking a chromophore. As an example, the separation of a mixture of 18 amino acids is presented. A software built upon the free mass spectrometry package OpenMS was developed for processing the extensive 2D data. The different processing steps are implemented as separate modules which can be arranged in a graphic workflow facilitating automated processing of data.
Journal of separation science
10.1002/jssc.201600749
27805770
1615-9306
1615-9314
wos2016:2019
WOS:000393030400010
Beitz, T (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., beitz@uni-potsdam.de
German Federal Ministry for Economic Affairs and Energy (BMWi) through the AiF [KF2167703NT2]
importub
2020-03-22T12:04:01+00:00
filename=package.tar
2e4ae6c3eb4a43c3f0ceb936ef1567b4
Martin Zühlke
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
Sandro Andreotti
Knut Reinert
Karl Zenichowski
Marc Diener
eng
uncontrolled
Amino acids
eng
uncontrolled
Electrospray ionization
eng
uncontrolled
Ion mobility spectrometry
eng
uncontrolled
Pesticides
eng
uncontrolled
Two-dimensional separations
Institut für Chemie
Referiert
Import
9463
2016
2016
eng
143
doctoralthesis
1
--
--
2016-07-14
Experimental and theoretical investigations of molecular ions by spectroscopy as well as ion mobility and mass spectrometry
Experimentelle und theoretische Untersuchungen molekularer Ionen durch Spektroskopie sowie Ionenmobilitäts- und Massenspektrometrie
The aim of this thesis was the elucidation of different ionization methods (resonance-enhanced multiphoton ionization – REMPI, electrospray ionization – ESI, atmospheric pressure chemical ionization – APCI) in ion mobility (IM) spectrometry. In order to gain a better understanding of the ionization processes, several spectroscopic, mass spectrometric and theoretical methods were also used. Another focus was the development of experimental techniques, including a high resolution spectrograph and various combinations of IM and mass spectrometry.
The novel high resolution 2D spectrograph facilitates spectroscopic resolutions in the range of commercial echelle spectrographs. The lowest full width at half maximum of a peak achieved was 25 pm. The 2D spectrograph is based on the wavelength separation of light by the combination of a prism and a grating in one dimension, and an etalon in the second dimension. This instrument was successfully employed for the acquisition of Raman and laser-induced breakdown spectra.
Different spectroscopic methods (light scattering and fluorescence spectroscopy) permitting a spatial as well as spectral resolution, were used to investigate the release of ions in the electrospray. The investigation is based on the 50 nm shift of the fluorescence band of rhodamine 6G ions of during the transfer from the electrospray droplets to the gas phase.
A newly developed ionization chamber operating at reduced pressure (0.5 mbar) was coupled to a time-of-flight mass spectrometer. After REMPI of H2S, an ionization chemistry analogous to H2O was observed with this instrument. Besides H2S+ and its fragments, H3S+ and protonated analyte ions could be observed as a result of proton-transfer reactions.
For the elucidation of the peaks in IM spectra, a combination of IM spectrometer and linear quadrupole ion trap mass spectrometer was developed. The instrument can be equipped with various ionization sources (ESI, REMPI, APCI) and was used for the characterization of the peptide bradykinin and the neuroleptic promazine.
The ionization of explosive compounds in an APCI source based on soft x-radiation was investigated in a newly developed ionization chamber attached to the ion trap mass spectrometer. The major primary and secondary reactions could be characterized and explosive compound ions could be identified and assigned to the peaks in IM spectra. The assignment is based on the comparison of experimentally determined and calculated IM. The methods of calculation currently available exhibit large deviations, especially in the case of anions. Therefore, on the basis of an assessment of available methods, a novel hybrid method was developed and characterized.
Ziel dieser Arbeit war die Aufklärung unterschiedlicher Ionisationsmethoden (Resonanz-verstärkte Mehrphotonenionisation – REMPI, Elektrosprayionisation – ESI, chemische Ionisation bei Atmosphärendruck – APCI) in der Ionenmobilitäts (IM)-Spektrometrie. Um ein besseres Verständnis der Ionisationsprozesse zu erhalten, wurden zusätzlich ver¬schiedene spektroskopische, massenspektrometrische und theoretische Methoden eingesetzt. Ein weiterer Schwerpunkt war die Entwicklung neuer experimenteller Techniken, darunter ein hochauflösender Spektrograph und verschiedene Kombinationen von IM- und Massenspektrometern.
Der neuartige, hochauflösende 2D Spektrograph ermöglicht spektroskopische Auflösungen im Bereich kommerzieller Echelle-Spektrographen. Die geringste erreichte Halbwertsbreite eines Peaks betrug 25 pm. Der 2D Spektrograph beruht auf der Wellenlängenseparation von Licht durch eine Kombination aus einem Prisma und einem Gitter in der einen Dimension und einem Etalon in der zweiten Dimension. Das Instrument wurde erfolgreich zur Aufnahme von Raman- und laserinduzierten Plasmaspektren ein¬gesetzt.
Verschiedene spektroskopische Methoden (Lichtstreuung und Fluoreszenzspektroskopie), die sowohl eine räumliche, als auch eine spektrale Auflösung erlauben, wurden zur Untersuchung der Freisetzung der Ionen im Elektrospray angewandt. Die Untersuchung beruht auf der Verschiebung der Fluoreszenzbande von Rhodamin 6G-Ionen um 50 nm beim Übergang aus den Elektrospray-Tropfen in die Gasphase.
Eine neuent¬wickelte Ionisationskammer bei reduziertem Druck (0,5 mbar) wurde an ein Flugzeit-Massenspektrometer gekoppelt. Darin wurde nach REMPI von H2S eine zum H2O analoge Ionisationschemie beobachtet. Neben H2S+ und seinen Fragmenten wurden als Ergebnis von Proto-nen-Transferreaktionen H3S+ und protonierte Analytionen beobachtet.
Zur Aufklärung der Peaks in IM-Spektren wurde eine Kopplung von IM-Spektrometer und linearem Quadrupol-Ionenfallen-Massenspektrometer entwickelt. Die Kopplung kann mit verschiedenen Ionisationsquellen (ESI, REMPI, APCI) ausgestattet werden und wurde zur Charakterisierung des Peptids Bradykinin und des Neuroleptikums Promazin angewendet.
Die Ionisation von Sprengstoffen in einer APCI-Quelle, die auf weicher Röntgenstrahlung beruht, wurde in einer neu entwickelten, an das Ionenfallen-Massenspektrometer gekoppelten Ionisationskammer untersucht. Dabei konnten die wichtigsten Primär- und Sekundärreaktionen charakterisiert, sowie Sprengstoffionen identifiziert und den Peaks in den IM-Spektren zugeordnet werden. Diese Zuordnung beruht auf dem Vergleich von experimentell bestimmten und berechneten IM. Da die aktuell verfügbaren Berechnungsmethoden insbesondere für Anionen zu große Abweichungen zu den experimentell bestimmten IM aufweisen, wurde auf Basis der Bewertung verfügbarer Methoden eine neue Hybridmethode entwickelt und charakterisiert.
urn:nbn:de:kobv:517-opus4-94632
online registration
Potsdam, Univ., Diss., 2016
VE 5070, VE 9907
Keine öffentliche Lizenz: Unter Urheberrechtsschutz
Daniel Riebe
eng
uncontrolled
ion mobility spectrometry
eng
uncontrolled
mass spectrometry
eng
uncontrolled
explosives
eng
uncontrolled
X-ray
eng
uncontrolled
photoionization
eng
uncontrolled
ion mobility calculations
deu
uncontrolled
Ionenmobilitätsspektrometrie
deu
uncontrolled
Massenspektrometrie
deu
uncontrolled
Sprengstoffe
deu
uncontrolled
Röntgenstrahlung
deu
uncontrolled
Photoionisation
deu
uncontrolled
Ionenmobilitäts-Berechnungen
Mass spectrometry (including SIMS, multiphoton ionization and resonance ionization mass spectrometry, MALDI)
open_access
Institut für Chemie
Universität Potsdam
Universität Potsdam
https://publishup.uni-potsdam.de/files/9463/riebe_diss.pdf
51834
2018
2018
eng
911
920
10
10
53
article
Wiley
Hoboken
1
--
2018-06-13
--
Detection of volatile organic compounds in the headspace above mold fungi by GC-soft X-radiation-based APCI-MS
Mold fungi on malting barley grains cause major economic loss in malting and brewery facilities. Possible proxies for their detection are volatile and semivolatile metabolites. Among those substances, characteristic marker compounds have to be identified for a confident detection of mold fungi in varying surroundings. The analytical determination is usually performed through passive sampling with solid phase microextraction, gas chromatographic separation, and detection by electron ionization mass spectrometry (EI-MS), which often does not allow a confident determination due to the absence of molecular ions. An alternative is GC-APCI-MS, generally, allowing the determination of protonated molecular ions. Commercial atmospheric pressure chemical ionization (APCI) sources are based on corona discharges, which are often unspecific due to the occurrence of several side reactions and produce complex product ion spectra. To overcome this issue, an APCI source based on soft X-radiation is used here. This source facilitates a more specific ionization by proton transfer reactions only. In the first part, the APCI source is characterized with representative volatile fungus metabolites. Depending on the proton affinity of the metabolites, the limits of detection are up to 2 orders of magnitude below those of EI-MS. In the second part, the volatile metabolites of the mold fungus species Aspergillus, Alternaria, Fusarium, and Penicillium are investigated. In total, 86 compounds were found with GC-EI/APCI-MS. The metabolites identified belong to the substance classes of alcohols, aldehydes, ketones, carboxylic acids, esters, substituted aromatic compounds, terpenes, and sesquiterpenes. In addition to substances unspecific for the individual fungus species, characteristic patterns of metabolites, allowing their confident discrimination, were found for each of the 4 fungus species. Sixty-seven of the 86 metabolites are detected by X-ray-based APCI-MS alone. The discrimination of the fungus species based on these metabolites alone was possible. Therefore, APCI-MS in combination with collision induced dissociation alone could be used as a supervision method for the detection of mold fungi.
Journal of mass spectrometr
10.1002/jms.4210
29896877
1076-5174
1096-9888
wos:2018
WOS:000446836600001
Lohmannsroben, HG (reprint author), Univ Potsdam, Phys Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany., loeh@chem.uni-potsdam.de
Federal Office of Agriculture and Food; German Federal Ministry of Food and Agriculture
2021-09-21T07:26:53+00:00
sword
importub
filename=package.tar
85bc489273f2dd0c81943fd3c6dd5ea8
Löhmannsröben, Hans-Gerd
false
true
Alexander Erler
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
Daniela Grothusheitkamp
T. Kunz
Frank-Jürgen Methner
eng
uncontrolled
APCI
eng
uncontrolled
gas chromatography
eng
uncontrolled
mass spectrometry
eng
uncontrolled
mold fungi
eng
uncontrolled
soft X-radiation
eng
uncontrolled
volatile organic compounds
Chemie und zugeordnete Wissenschaften
Institut für Chemie
Referiert
Import
55745
2021
2021
eng
1
17
17
11
article
MDPI
Basel, Schweiz
1
2021-12-07
2021-12-07
--
Detection of Rare Earth Elements in Minerals and Soils by Laser-Induced Breakdown Spectroscopy (LIBS) Using Interval PLS
The numerous applications of rare earth elements (REE) has lead to a growing global demand and to the search for new REE deposits. One promising technique for exploration of these deposits is laser-induced breakdown spectroscopy (LIBS). Among a number of advantages of the technique is the possibility to perform on-site measurements without sample preparation. Since the exploration of a deposit is based on the analysis of various geological compartments of the surrounding area, REE-bearing rock and soil samples were analyzed in this work. The field samples are from three European REE deposits in Sweden and Norway. The focus is on the REE cerium, lanthanum, neodymium and yttrium. Two different approaches of data analysis were used for the evaluation. The first approach is univariate regression (UVR). While this approach was successful for the analysis of synthetic REE samples, the quantitative analysis of field samples from different sites was influenced by matrix effects. Principal component analysis (PCA) can be used to determine the origin of the samples from the three deposits. The second approach is based on multivariate regression methods, in particular interval PLS (iPLS) regression. In comparison to UVR, this method is better suited for the determination of REE contents in heterogeneous field samples. View Full-Text
Minerals
10.3390/min11121379
2075-163X
Beitz, Toralf
1379
<a href="https://doi.org/10.25932/publishup-55746">Zweitveröffentlichung in der Schriftenreihe Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 1254</a>
WOS:000737018000001
Beitz, T (corresponding author), Univ Potsdam, Phys Chem, D-14476 Potsdam, Germany., rethfeldt@uni-potsdam.de; pbrinkma@uni-potsdam.de; <br /> daniel.riebe@alumni.uni-potsdam.de; beitz@uni-potsdam.de; <br /> nicole.koellner@gfz-potsdam.de; uwe@geo.uni-potsdam.de; <br /> loeh@chem.uni-potsdam.de
State of Brandenburg (ILB) in the LIBSqORE project [80172489]; InfraFEI grant of the State of Brandenburg (ILB) in the FuSeSE project [85045759]; Federal Ministry of Education and Research (BMBF)Federal Ministry of Education & Research (BMBF); Deutsche ForschungsgemeinschaftGerman Research Foundation (DFG); University of Potsdam
CC-BY - Namensnennung 4.0 International
Nina Rethfeldt
Pia Brinkmann
Daniel Riebe
Toralf Beitz
Nicole Köllner
Uwe Altenberger
Hans-Gerd Löhmannsröben
eng
uncontrolled
LIBS
eng
uncontrolled
rare earth elements
eng
uncontrolled
minerals
eng
uncontrolled
PCA
eng
uncontrolled
iPLS regression
Geowissenschaften
Institut für Chemie
Referiert
Publikationsfonds der Universität Potsdam
Gold Open-Access
55746
2021
2022
eng
1
17
17
postprint
Universitätsverlag Potsdam
Potsdam
1
2022-07-22
2022-07-22
--
Detection of Rare Earth Elements in Minerals and Soils by Laser-Induced Breakdown Spectroscopy (LIBS) Using Interval PLS
The numerous applications of rare earth elements (REE) has lead to a growing global demand and to the search for new REE deposits. One promising technique for exploration of these deposits is laser-induced breakdown spectroscopy (LIBS). Among a number of advantages of the technique is the possibility to perform on-site measurements without sample preparation. Since the exploration of a deposit is based on the analysis of various geological compartments of the surrounding area, REE-bearing rock and soil samples were analyzed in this work. The field samples are from three European REE deposits in Sweden and Norway. The focus is on the REE cerium, lanthanum, neodymium and yttrium. Two different approaches of data analysis were used for the evaluation. The first approach is univariate regression (UVR). While this approach was successful for the analysis of synthetic REE samples, the quantitative analysis of field samples from different sites was influenced by matrix effects. Principal component analysis (PCA) can be used to determine the origin of the samples from the three deposits. The second approach is based on multivariate regression methods, in particular interval PLS (iPLS) regression. In comparison to UVR, this method is better suited for the determination of REE contents in heterogeneous field samples. View Full-Text
Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
10.25932/publishup-55746
urn:nbn:de:kobv:517-opus4-557469
1866-8372
Beitz, Toralf
1379
Version of record
<a href="http://publishup.uni-potsdam.de/55745">Bibliographieeintrag der Originalveröffentlichung/Quelle</a>
false
true
CC-BY - Namensnennung 4.0 International
Nina Rethfeldt
Pia Brinkmann
Daniel Riebe
Toralf Beitz
Nicole Köllner
Uwe Altenberger
Hans-Gerd Löhmannsröben
Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
1254
eng
uncontrolled
LIBS
eng
uncontrolled
rare earth elements
eng
uncontrolled
minerals
eng
uncontrolled
PCA
eng
uncontrolled
iPLS regression
Geowissenschaften
open_access
Institut für Chemie
Referiert
Green Open-Access
Universität Potsdam
https://publishup.uni-potsdam.de/files/55746/pmnr1254.pdf
30312
2008
2008
eng
article
1
--
--
--
Detection of explosive related nitroaromatic compounds (ERNC) by laser-based ion mobility spectrometry
978-0-8194-7348-6
allegro:1991-2014
10106258
Optically based biological and chemical detection for denfence IV : 16.-17. September 2008, Cardiff, Wales, United Kingdom / Hrsg.: John C. Carrano ; A. Zukauskas. - Bellingham : SPIE, 2008. - ISBN 978-0-8194-7348-6. - S. 71160T- 1 - T-9
Robert Laudien
Daniel Riebe
Toralf Beitz
Hans-Gerd Löhmannsröben
Institut für Chemie