Dear Davide,
the primary purpose of Soller slits in Bragg-Brentano geometry is to
reduce the axial divergence. Thus, a removal of the primary Soller
slit will cause
a) strong asymmetry of the low angle diffraction peaks
b) maybe axial beam overflow of the sample, resulting in "strange
backg
.
Charity No. SC041796
_
Reinhard Kleeberg
--
TU Bergakademie Freiberg
Dr. R. Kleeberg
Mineralogisches Labor
Brennhausgasse 14
D-09596 Freiberg
Tel. ++49 (0) 3731-39-3244
Fax. ++49 (0) 3731-39-3129
++
Please do NOT attach files
in education about the basics of analytics
and chemometry.
Greetings
Reinhard
Zitat von Jonathan WRIGHT :
On 17/01/2024 09:40, Reinhard Kleeberg wrote:
"Automated mineralogy"
Dear Colleagues,
It sounds like there crisis for this community? I didn't see anyone
mention the
ne
Everything" button and copy-paste the results. There is a problem when AI
is also responsible for reviewing and publishing this "science" :-)
Alan.
On Wed, 17 Jan 2024 at 09:37, Reinhard Kleeberg <
kleeb...@mineral.tu-freiberg.de> wrote:
Dear Alan,
I agree completely, espe
Dear Alan,
I agree completely, especially with the evaluation of the "quality" of
the paper triggering the discussion.
Regarding misleading and capturing terminology in analytical methods,
I have an IMHO more serious, horrible example:
"Automated mineralogy"
https://en.wikipedia.org/wiki/Au
(from phone)
alan.he...@neutronoptics.com
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___
On Tue, 16 Jan 2024, 09:34 Reinhard Kleeberg, <
kleeb...@mineral.tu-freiberg.de> wrote:
What is Rietveld refinement? Does "Rietveld" QPA exist?
Hill & Howard (1987)
What is Rietveld refinement? Does "Rietveld" QPA exist?
Hill & Howard (1987) titled "QPA from Neutron Powder Diffraction Data
Using the Rietveld Method" and indeed they refined all structural
parameters of their simple phases in binary mixtures, a methodical
test of the approach.
However,
Reinhard
Zitat von Daniel Chateigner 20210513 :
and not textured ?
Le 14/11/2023 à 12:56, Reinhard Kleeberg a écrit :
Hi Jim,
great news, would be good to have a corundum what can be modelled
with an easier profile shape model.
Best regards
Reinhard
Zitat von "Cline, James P. Dr.
logy
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov
https://www.nist.gov/people/james-p-cline
(301) 975 5793
-Original Message-
From: rietveld_l-requ...@ill.fr On
Behalf Of Reinhard Kleeberg
Sent: Monday, November 13, 2023 1:51 AM
We are using Baikowski CR1
https://www.baikowski.com/en/serie/cr/
Not certified but maybe identical with SRM676a. Scale factors and cell
parameters found to be within the errors. Profile shape shows similar
features (also not an ideal material).
Best regards
Reinhard
Zitat von Matthew Rowle
: http://maud.radiographema.com <http://maud.radiographema>
On 5 Sep 2023, at 13:49, Reinhard Kleeberg
wrote:
Dear Luca,
I completely agree and will be very happy to have a 1D detector
with sufficient energy resolution to resolve a "pure" Cu Kalpha1/2
doublet from W Lalp
Bail Armel :
The muscovite data is dated 1996 from an old Philips 1710 diffractometer,
vertical sample holder, scintillation counter, not much used because we
had better instruments, hence this stupid test ;-)
Armel
envoyé : 7 septembre 2023 à 10:57
de : Reinhard Kleeberg
à : rietveld_l
Dear Luca,
sorry, I don't understand the "mosaic crystal" eplanation, especially
not the "non-centre position" issue. IMHO, when the pattern was
measured at a "powder" Bragg-Brentano configuration, in reflection
mode, axial and equatorial divergence maximum ~ 2 degree, the 00l
series of al
olely from the detector side". The biggest
improvement is synchrotron radiation (+2D detectors🤓).
Best greetings from Lac Leman
Radovan Cerny
Envoyé à partir de Outlook pour Android<https://aka.ms/AAb9ysg>
From: rietveld_l-requ...@ill.fr on
behalf
4-14 (Office), -34 (X-Ray lab)

Maud: http://maud.radiographema.com <http://maud.radiographema/>
Begin forwarded message:
From: Reinhard Kleeberg
Subject: Re: [EXT] [External] Re: Step-like basline
Date: 5 September 2023 at 08:56:15 CEST
To: rietveld_l@ill.fr
Reply-To: Reinh
rench).
https://perso.univ-lemans.fr/~fgouten/Spectral_Pollution
Best wishes François
Le 05/09/2023 à 08:56, Reinhard Kleeberg a écrit :
Dear Luca,
I completely agree with your opinion, and want to add that even for
"trivial" tasks in XRPD like phase analysis and standard Rietveld
Otherwise, in some other cases of well conditioned thin film no
similar phenomenon is observed!
So, yes, it's obviously possible that your point of view is right.
Regards
Habib
-- Message d'origine --
De "Reinhard Kleeberg" <mailto:kleeb...@mineral.tu-freiberg.de&
Habib,
obviously your instrument is equipped with a not cooled solid state 1D
detector (maybe Bruker Lynxeye?) and a Ni filter what is used for
"selective" absorbtion of the Cu K beta radiation.
What you see in the pattern is mainly a significant part of the tube
emission spectrum, diffracte
esponsible
of this phenomenon? let's open the floor for a large discussion.
Habib
-- Message d'origine --
De "Alan W Hewat"
À "Reinhard Kleeberg"
Cc rietveld_l@ill.fr
Date 04/09/2023 09:29:08
Objet Re: [EXT] Re: [External] Re: Step-like basline
Reinhard is
n the pattern from a simple well characterised material. Again only he can
do that. Data collection is an experimental science, and data refinement
should not be reduced to a "black box" computer program where extra
parameters can be added to reduce the R-factor.
Alan.
On Mon, 4 Sept 2023 at
Can be modeled in the BGMN peak profile model as well, by modifying
the *.lam file by a series of additional Lorentzians on the 1/lambda
scale, see figure.
The same can be done for other spectral impurities, e.g. W L
satellites. Also "electronic effects" on the wavelength distribution
profi
The problem of falsified counting statistics (deviating from Poisson
distribution) sometimes arises even from (wrong) conversion of 0D
detector data (typically when originally cps have been stored and the
counting time got lost in the conversion), and is quite common when 1D
detector data are e
-Focus session: Quality management in MedTech
-Tutorials
*Lecturers:*Nicola Döbelin (Bettlach), Reinhard Kleeberg (Freiberg)
*Date:*September 16-18, 2019
*Place:*TU Bergakademie Freiberg, Department of Mineralogy
Brennhausgasse 14
D-09596 Freiberg Germany
*Fees:*includes workshop material and
Dear colleagues,
sorry for multiple posting. Please find below the reminder for
registration to the 9th Reynolds Cup in mineral phase analysis.
Best regards
Reinhard Kleeberg
Weitergeleitete Nachricht
Betreff:[Clay-talk] Reynolds Cup 2018 registration REMINDER
Datum
*From:* Rieko Adriaens [mailto:radria...@qmineral.com]
*Sent:* Tuesday, December 12, 2017 12:01 PM
Dear colleagues,
The 9th biennial Reynolds Cup competition for quantitative mineral
analysis is now open. You can register your interest in participating in
the contest by sending an email to Rie
Dear Masami Tsubota,
thanks for pointing to the paper. To be honest I'm not completely clear
about the meaning of some termini used in the summary, and about the
value of this new criterion. My questions:
1) What does "peak shift" really mean in this context? Obviously you
discuss any differe
Dear Frantisek,
your question refers to the application of spherical harmonic models for
PO description/correction in Rietveld QPA of minerals in multiphases
samples. My five cents:
The spherical harmonic models do not have any direct physical meaning.
They just fulfill the symmetry of the La
Dear Frantisek,
the best way to measure a clean diffraction pattern for clay mineral
analysis is of course to avoid beam overflow, either by choosing a
bigger sample length or a smaller fixed (or automatic) divergence slit.
However, if you are using the ADS (what should make sure that you
prima
* +61 7 3138 5122 | *Mob:* 0481 008 595| *Email:*
a.raft...@qut.edu.au <mailto:a.raft...@qut.edu.au> |
*Web:*www.qut.edu.au/ife/carf <http://www.qut.edu.au/ife/carf>
P*Please consider the environment before printing this email***
CRICOS No: 00213J
*From:*rietveld_l-requ...@ill.fr [mailto:rie
Am 03/05/2016 um 03:00 schrieb Matthew Rowles:
K&A (and also Brentano, upon rereading) say that in order to be
focussing, the sample also needs to be toroidally curved; curved along
ACB as well as be rotated about the axis AB; so it is a little more
than the traditional flat-sample effect
Yes
Sorry for multiple posting:
The registration for the 8th biennial Reynolds Cup competition in
mineral analysis is closed now, the samples are dispatched. The total
number of registrations is 81.
To all participants: Good luck and have fun!
Reinhard Kleeberg
--
TU Bergakademie Freiberg
Dr. R
Kleeberg
RC 2016 organizer
--
Dear colleagues,
the 8th biennial Reynolds Cup competition for quantitative mineral analysis
is now open. You can register your interest in participating the contest by
sending an
email to Reinhard Kleeberg. Information about
the competition
Dear colleagues,
the 8th biennial Reynolds Cup competition for quantitative mineral analysis
is now open. You can register your interest in participating the contest by
sending an
email to Reinhard Kleeberg. Information about
the competition including guidelines and previous winners can be
quantification
*Lecturers:*Reinhard Kleeberg (Freiberg), Nicola Döbelin (Bettlach, Bern)
**
*Date:*March 1-2 2016
*Place:*TU Bergakademie Freiberg, Department of Mineralogy
Brennhausgasse 14
D-09596FreibergGermany
*Fees:*includes workshop material and workshop dinner
full registration180,- €
student
To be honest, I can't imagine that crystallographic knowledge can be
effectively transmitted via facebook. Probably one could safe time by
reading some basic textbooks instead of "liking" and "following". The
same holds for other "asocial" (Lubo, I like this statement!) networks
like researchga
Following the definitions of the IMA nomenclature committee, mica
subcommittee, (e.g. Rieder et al., AmMin Vol. 83 11-12, 1366), see
http://www.minsocam.org/MSA/IMA/ima98%2810%29.pdf
in the system of dioctahedral micas, the borderline between celadonite
and glauconite is the layer charge of 0.8
Dear colleagues,
does anybody know a fine-grained alumina (corundum) material with high
purity, suitable for using as internal standard in quantitative phase
analysis, as an economic alternative for the NIST SRM 676a?
In the past we used American Elements AL-OX-03-S (spray-dried) what
worked qu
ogether in a statistical
evaluation, per definition."
Thanks a lot !
lubo
On Fri, 14 Nov 2014, Reinhard Kleeberg wrote:
I don't think that the term "semi-quantitative" is defined sharp
enough to provide a basis for a serious statistical evaluation. In
geosciences typica
s of comparably measured diffraction patterns of one
geological object it seems more serious to apply cluster analysis of the
raw patterns or to use any intensity ratios. But of course the best way
is to improve the evaluation method to be really "quantitative", i.e.
free of systemati
projects
dealing with clay-bearing materials.
More information at:
http://www.dttg.ethz.ch/workshop2015.html
http://www.dttg.ethz.ch/workshop%202015%20Karlsruhe.pdf
Reinhard Kleeberg
--
TU Bergakademie Freiberg
Dr. R. Kleeberg
Mineralogisches Labor
Brennhausgasse 14
D-09596 Freiberg
Tel.++49 (0
Dear Maria,
indeed the relative intensities of the first basal reflection (you
expressed this as RIR) of smectites/vermiculites are quite high. There
are several reasons:
1) because of high d spacings / low diffraction angle peaks always cause
high L and P factors
2) because the layered structu
Dear Matthew,
in my knowledge, for calcite the {104} in the usual cell choice for
hexagonal axes is equivalent to {10-11} in rhombohedral axes setting.
Morphologically, this shape is called by mineralogists the "main
rhombohedra" and the six faces belonging to {104} are indeed the
directions o
Norberto,
if the magnetite crystals in a natural sample are so big that you can
observe their octahedral morphology and this shape really gives rise to
any significant PO, than they are also definitely too big for any
quantitative XRPD phase analysis. Therefore, reducing the particle size
is d
The basic question how useful chemical analysis can be for quantitative
phase analysis of rocks is simply the ratio between the number of phases
and the number of main elements contained, i.e. the complexity of the
system. If you have rocks containing a big number of minerals maybe
having varia
Dear colleagues,
please find below some information regarding a user meeting on the
application of the BGMN Rietveld software to be held in Freiberg,
Germany, March 12-13, 2014.
With best wishes for a Happy Christmas
Reinhard Kleeberg
*
*
*"Rietveld analysis with BGMN"*
**
The w
In my knowledge, this effect (an edge at about 6 deg 2th) comes from a
scattering of the lower part of the tube housing/shutter window. This
scattered intensity goes straight above the sample, directly into the
detector when no more antiscatter optics follow. Therefore, it can be
observed only
Tubetails are simply the result of emission of the target radiation from
outside the wanted line focus, some mm around. Depending on tube
quality, age and operating power, one can have varying shapes when
projected on the 2theta scale. Examples:
http://www.bgmn.de/tubetails.html
As you can see,
To add some more simple reasons for apparently overmuch high intensity
at high angles causing meaningless negative temperature factors:
- the low angle peak intensities are suppressed by beam overflow
(typically fixed slit Bragg Brentano geometry)
- one is using automatic slit data instead of fix
the divergence of the primary beam. Without parallel
beam optics, you can just reduce the opening of the equatorial slit, of
course causing significant loss of intensity.
Reinhard Kleeberg
Huy LE-QUOC schrieb:
Dear Rietvelders,
To avoid the gigantic peaks of Si substrate (which are too dominant
tube beam bundle and the precise position and dimension of the
curved monochromator are unknown/uncertain. So extreme slit opening
should be avoided even with a fundamental parameter modeling.
Reinhard Kleeberg
David Lee schrieb:
The only advantage I see with a variable slit is that you keep a
Dear colleagues,
the workshop announced here 4 weeks ago is fully booked.
Best regards
Reinhard Kleeberg
Original-Nachricht
Betreff:Workshop BGMN February 2010
Datum: Mon, 26 Oct 2009 10:36:01 +0100
Von:Reinhard Kleeberg
An: Rietveld_l@ill.fr
Dear
- problems related to quantitative phase analysis
Tutorials: - computer exercises on prepared problems
- creation of instrumental profiles
- use of control files for phase quantification
- modification of simple structure models
- sources of errors in phase quantification
Discussion
Lecturers: Reinhar
It is not recommended to use a ball mill for PXRD sample prep: This type
of mills has a small (point) active grinding surface and applies a high
energy to this point. As a result, you will get a broad particle size
distribution, including a number of overmuch big grains and a high
degree of amorphi
ally, your profile fit is far from beeing acceptable. As
Professor LeBail was able to do it better without structure in Fullprof,
you should look for a better peak profile model in GSAS.
Reinhard Kleeberg
[EMAIL PROTECTED] schrieb:
Hi, All:
This morning i tried further refinement work and eventually
e than major phases where the
stats are better even without any other effects. Maybe my logic is
flawed but I don't think so! Having said that it has been
demonstrated that the situation isn't quite as bad practically as it
is theoretically.
matched the weighing figures quite nicely.
Pam
----
*From:* Reinhard Kleeberg [mailto:[EMAIL PROTECTED]
*Sent:* Fri 30/05/2008 5:36 AM
*To:* rietveld_l@ill.fr
*Subject:* Re: RES: ADS
Hi Lubo,
the difference between 6 and 7 % MgO is bigger than 15 % relative
Hi Lubo,
the difference between 6 and 7 % MgO is bigger than 15 % relatively,
thus the error by wrong re-scaling (e.g. if 10 % "amorphous" are
missing) is smaller than the error discussed. And, if the "true" content
of periclase should be about 5 %, than a measured value of 7 % is worth
to be
Periclase is really problematic because of the small number of peaks in
the usual angular range used for QPA with Cu or Co radiation. Thus, the
particle statistics problem becomes extremely critic, as Pamela already
said. The uncertainties can be compared with the statistical intensity
errors o
y be surprise by the result.
cheers,
Luca
On May 8, 2008, at 3:08 PM, Reinhard Kleeberg wrote:
Luca,
speaking about powder samples, Frank is right. The PO of powder
mounts is seldom reproducible and the filling technique is
responsible for particle orientation, depending on particl
Luca,
speaking about powder samples, Frank is right. The PO of powder mounts
is seldom reproducible and the filling technique is responsible for
particle orientation, depending on particle shape, filling direction,
pressure... In practice it is a nice trick to repeat the filling of the
powder
Even in case of a "really random sample", the intensity of 00l peaks of
smectites is biased by a number of unknowns, like site occupation of
tetrahedral positions, interlayer cation and its hydratation stage, and
the usual instrumental and preparation effects at low angles like beam
overflow an
e
particle size in a realistic interval.
Reinhard Kleeberg
Whitfield, Pamela schrieb:
At first glance it looks like a classic microabsorption problem, but I
don’t have the linear absorption coefficients to hand. Using an
internal standard with a too small absorption will tend to
over-estimate the amo
veryone must do his
own judging.
Regards
Reinhard Kleeberg
function can be
very well modeled.
In my personal experience, the automatic slit data can also be used for
structure refinement, provided that they are programmed correctly. For
phase analysis work, we always prefer ADS data.
Regards
Reinhard Kleeberg
[EMAIL PROTECTED] schrieb:
Dear Silvina
ter solution is surely to model
the instrumental profile shape and intensity versus 2theta by a more
fundamental approach, for example by MonteCarlo simulation. Doing so,
most of these biasing things like the cutting antiscatter slits can be
treated satisfyingly, in our experience.
Re
ing the total diffracted intensity as well as the phase density.
Constraints, for example to lattice parameters, and limitation of the
parameter space can be helpful.
Reinhard Kleeberg
Maria Chrysochoou schrieb:
To the best of my knowledge, Rietveld is the only statistically
reliable method
rithm can help to keep a maximum of flexibility of the models.
Best regards
Reinhard Kleeberg
Lubomir Smrcok schrieb:
Gentlemen,
I've been listening for a week or so and I am really wondering what do you
want to get ... Actually you are setting up a "refinement", whose results
will
this is not completely perfect until now. See the
presentation I sent you last week.
Best regards
Reinhard Kleeberg
begin:vcard
fn:Reinhard Kleeberg
n:Kleeberg;Reinhard
org;quoted-printable:TU Bergakademie Freiberg;Institut f=C3=BCr Mineralogie
adr:;;Brennhausgasse 14;Freiberg;Sachsen;D-09596;Ger
Dear Leandro,
some comments:
Leandro Bravo schrieb:
I know that refining the atoms positions is ´´too much´´, exagerated.
But is the only way I can make the calculated DRX pattern fit with the
measured one. There must a problem in the instrument details since I´m
using Fundamental Parameters (
perfect, but sometimes working in quantification...
Reinhard
Alan Hewat schrieb:
Reinhard Kleeberg said:
There are not so much trials published to find a
working solution for practical Rietveld quantification of clays. One
would be a self-citation of a paper, so I can't do this here i
Leandro,
the refinement/profile fitting of kaolinite-bearing samples is strongly
affected by disorder of natural kaolinites. The atomic coordinates in
ICSD (for example Bish and von Dreele) have been derived from the best
ordered samples known on earth, mainly Keokuk site. "Real-world"
kaolin
Yes, the problem was already reported by some colleagues in Germany and
the US as well. These customers did reclaim, but I don't know the
answers of the company. It is obvious that McCrone Ltd needs a new
supplier for more densely sintered corundum ceramics.
Reinhard Kleeberg
Mati Rau
Sorry Vincent,
you are right, I did not read carefully the article . There seems to be no
chance to clean the list by asking the misused senders.
Sorry again
Reinhard
At 10:14 18.05.2005 +0200, you wrote:
>> actually we get some mails with German subjects to our list. These are
>> spams with links
anyone who found his address as sender would check his
computer for the worm, to reduce this trash.
Reinhard Kleeberg
At 23:11 17.05.2005 GMT, you wrote:
>und weisst es nicht einmal:
>
>
Dr. R. Kleeberg
TU Bergakademie Freiberg
Institut für Mineralogie
Brennhausgasse 14
D-09596 Freiberg
Ge
Dear colleagues,
the program of the Freiberg colloquium
Microstructure Analysis in the Materials Science
is available at
http://www.ww.tu-freiberg.de/mk/bht/
registration at
http://www.tu-freiberg.de/allgemein/presse/aktuell/bht2005/karten.html
Regards
R. Kleeberg
Dr. R. Kleeberg
TU Bergakad
Dear colleagues,
you are cordially invited to attend the colloqium 9
"Microstructure Analysis in the Materials Science"
of the traditional "Berg- und Hüttenmännische Tag" (Freiberg Research Forum),
held on the campus of the Technical University Bergakademie Freiberg,
June 15-17, 2005.
Topics:
-mi
helpful comments in these files.
Reinhard Kleeberg
Dr. R. Kleeberg
TU Bergakademie Freiberg
Institut für Mineralogie
Brennhausgasse 14
D-09596 Freiberg
Germany
Tel. +49 (0) 3731-39-3244
Fax. +49 (0) 3731-39-3129
participants for their efforts in improving the methods
of phase analysis.
Best regards
Reinhard Kleeberg
Dr. R. Kleeberg
TU Bergakademie Freiberg
Institut für Mineralogie
Brennhausgasse 14
D-09596 Freiberg
Germany
Tel. +49 (0) 3731-39-3244
Fax. +49 (0) 3731-39-3129
Pamela,
At 10:24 07.06.2004 -0400, you wrote:
>In a perfect world this would be the case, but given that very few people
>run systems that conform to the requirements for true fundamental parameters
>(Bragg-Brentano with NO monochromator, mirrors, etc), then one is not really
>using fundamental par
Hi Jon and Pamela,
my very personal opinion regarding the "fundamental parameter" stuff:
- fundamental is that the observed peak shape is a folding of contributions
from (i) wavelength distribution, (ii) instrumental/geometrical aberations
and (iii) microstructure of the sample. From this point of
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