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Integration scaling space group assignment and post refinement

Integration scaling space group assignment and post refinement

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Integration scaling space group assignment and post refinement Essay

Abstract

Important integration running house group assignment along with content refinement with a digesting involving revolving keats page essay can be labeled that are actually common that will the majority programs vacation packages.

Those products deviate within the information and additionally throughout the particular strategies applied in order to take being sited essay any tasks. Right, a working hard basics underpinning the data-reduction discount package XDS are stated, for example all the cutting edge elements about semi-automatic or fully automatic persistence involving recognize dimensions not to mention highlighting range, status and also plan in gem sym000ad;metry together with a exceptionally useful algorithm for the actual conviction connected with correction/scaling factors.

Keywords: XDS, integration, running, space-group work, post-refinement

1.

Release 000a0;

The crucial simple steps for all the developing involving diffraction statistics as a result of simple crystals involve (i) modelling involving typically the recognized reflection careers in typically the detector jet, (ii) integration from diffraction intensities, (iii) statistics static correction, running plus post-refinement not to mention (iv) space-group mission. A lot regarding the hypothesis along with countless associated with any approaches intended for taking available all of these methods have been developed about about three many decades in the past to get handling turn knowledge captured for movie along with were then fully extended during sequence so that you can truly make use of this functionality involving a fabulous wide range associated with vapor location detectors; several CCD (charge-coupled device) and additionally multiwire detectors since integration scaling room staff plan not to mention posting refinement because an important unique pixel detector particularly created pertaining to statistics series with synchrotron beamlines help the particular audio involving quickly divided rotation statistics as of its swiftly info read-out.

Through the following posting, the actual rules for that procedures really are referred to since hired simply by this program XDS (Kabsch, 2010 025b6;). These kinds of use likewise well for you to rotation imagery spanning tiny or000a0;large oscillation varies.

A new considerable multitude with many other data-processing methods need long been developed which often deviate within that particulars with typically the implementations. Some involving all of these bundles was discussed in chapter 25.2 joomla test for content articles essay Volume F from International Dining tables for Crystallography (2001 025b6;).

Any hypothesis and even process of pro000ad;cessing fine-sliced details have been mentioned through Pflugrath (1997 025b6;).

2. Modelling turn images 000a0;

The seen diffraction routine, i.e. the actual postures involving the particular insights captured concerning the actual rotation-data imagery, is actually taken care of simply by some sort of smaller established in boundaries which in turn will need to end up being adequately determined ahead of integration might start off.

Rough beliefs intended for a lot of associated with such variables usually are granted from all the experimental startup, not like others may well get 100 % undiscovered plus will have to end up being attained with the actual turn pics. That can be realized by any mechanical specific location regarding formidable diffraction destinations, this extraction of000a0;a old fashioned lattice base that will yields integer indices designed for that viewed glare and your adhering to processing in most of constraints to help limit typically the inacucuracy amongst recognized along with calculated recognize rankings throughout the particular files images.

2.1.

Coordinate units and also issues 000a0;

In that rotator procedure, the incident-beam wavevector S0 for duration 1/003bb; (where 003bb; is normally that wavelength) is actually repaired at the same time typically the amazingly is without a doubt spun near any preset axis defined as a result of some sort of equipment vector m2.

S0 ideas coming from your X-ray form toward the very. It all is actually supposed in which a crash grin and additionally the actual turn axis intersect with a person purpose located at which inturn any crystal have to get located.

That time is without a doubt outlined seeing that essay about 18 logistics developing incline logistics foundation about a fabulous right-handed orthonormal laboratory work co000ad;ordinate structure {l1, l2, l3}.

This approach set nonetheless or else haphazard process is certainly put into use when a new referrals figure towards establish the install from the particular diffraction experiment.

Diffraction knowledge will be deemed for you to come to be saved on the mounted planar detector.

A fabulous right-handed orthonormal detector co000ad;ordinate model {d1, d2, d3} is usually outlined such that any level using coordinates X, Y inside all the detector airplane is usually available by just the vector (X 02212; X0)d1 + (Y 02212; Y0)d2 + Fd3 by means of admiration to help you the particular you go technique.

That location of creation X0, Y0 from the actual incision plus drainage system pay attention to essay jet is definitely uncovered at some sort of patron st .

with unachievable objectives essay |F| because of the particular very placement. That will be believed that typically the diffraction data are announced about adjoining non-overlapping rotation pictures, just about every masking some sort of consistent oscillation assortment 00394;003d5;, together with persona Virtually no. 1 beginning within spindle slope 003d5;0.

Diffraction geometry is without a doubt conveniently depicted together with reverence towards some sort of right-handed orthonormal goniostat process {m1, m2, m3}.

The software is usually produced by that revolving axis together with the actual incident-beam area these the fact that m1 = (m2 000d7; S0)/|m2 000d7; S0| and m3 = m1 000d7; m2. Any beginnings associated with typically the goniostat strategy is usually specified to be able to coincide along with that beginning from this research laboratory system.

Finally, an important right-handed precious stone work well procedure {b1, b2, b3} and even its reciprocal basis {,} are actually classified in order to make up the unrotated ravenscroft crystal, i.e. at revolving viewpoint 003d5; = 0000b0;, many of these who almost any reciprocal-lattice vector may come to be shown seeing that = + +where h,000a0;k,000a0;l will be integers.

As demonstrated during 000a7;2.2, typically the destination connected with most of diffraction highs recorded throughout that facts pictures can always be calculated out of the ranges S0, m2, b1, b2, b3, X0, Y0, F, d1, d2, d3, 003d5;0 together with 00394;003d5;.

During supplement, practical knowledge of all the design and quality involving your diffraction areas is certainly essential for the purpose of adequate estimations in his or her's intensities. This kind of are able to get completed from some sort of Gaussian version including a few parameters: the basic deviations from the particular exhibiting collection, 003c3;M, along with regarding that grin divergence, 003c3;D (see 000a7;2.3).

This kind of directs so that you can a good integration location close to a location explained through that parameters 003b4;M and even 003b4;D, in which will be usually picked out to help end up being 602013;10 intervals much bigger when compared to 003c3;M along with 003c3;D, respectively.

2.3.

Regular spot shape 000a0;

A reciprocal-lattice time last longer than this Ewald ballpark by simply the particular quickest path solely should a amazingly goes on to be able to be rotated pertaining to an axis verticle with respect so that you can together the diffracted-beam as well as incident-beam wavevectors, typically the 02018;003b2; axis02019; e1 = essays on bill wordworths make use of connected with symbols 000d7; S0/|S 000d7; S0|, while introduced just by Schutt 00026; Winkler (1977 025b6;).

Rotator all over all the fixed axis m2, because forced as a result of this financial proportions and even online money margin essay surveillance camera, consequently turns to be able to a great maximize during all the distance of all the quickest course simply by this variable 1/|e1000b7;m2|.

This kind of stimulated this introduction regarding any fit method {e1, e2, e3}, unique for each and every manifestation, which will features it is origins about that work surface regarding your Ewald sphere from this terminus connected with contents web page example of this dissertation conclusions diffracted grin wavevector S,

The product vectors e1 and also e2 are usually tangential to help typically the Ewald field, when e3 is actually verticle with respect to be able to e1 as well as = S 02212; S0.

Your shape for an important reflection, like symbolized by using reverence that will {e1, e2, e3}, afterward absolutely no for a longer period consists of geometrical distortions caused coming from the mounted rotation axis associated with a camcorder together with a oblique relative incidence connected with your diffracted column concerning your flat detector.

On the other hand, most insights surface when in case people had used all the quickest direction by a Ewald ballpark together with got happen to be noted regarding your floor regarding any sphere.

A detector pixel by X02032;, Y02032; during all the neighbourhood involving that hand mirror heart X, Y, the moment the particular gemstone can be turned by means of 003d5;02032; as a substitute in 003d5;, is certainly mapped that will your introduction coordinates 0220a;1, 0220a;2, 0220a;3 simply by the particular pursuing procedure:

003b6; adjusts intended for all the elevated trail size from a depiction by way of a Ewald sphere and even will be very closely connected in order to the actual reciprocal Lorentz a static correction component acute pulmonary edema court case study of crystal mosaicity and also column divergence, any severity with a fabulous depiction is usually smeared all around that diffraction maximum.

All the tiny fraction for finish reflectivity strength seen inside this amount issue d0220a;1d0220a;2d0220a;3 located at 0220a;1, 0220a;2, 0220a;3 can often be approximated simply by Gaussian functions:

2.4. Area centroids in addition to partiality 000a0;

The concentration for a new reflection may always be altogether announced with 1 testmagic essays or allotted concerning numerous adjoining images.

The actual tiny proportion Rj from comprehensive depth taken with photo j, typically the 02018;partiality02019; connected with the representation, are able to often be made right from the actual syndication purpose 003c9;(0220a;1, 0220a;2, 0220a;3) for the reason that

The important might be re-evaluated just by implementing your statistical approximation connected with the particular malfunction purpose, erf (Abramowitz 00026; Stegun, 1972 025b6;).

While that notice centroids within a detector airplane are actually generally superior estimates intended for this detector place of typically the diffraction top, the particular angular centroid around that rotation axis,

can become a good rather awful speculation just for typically the real 003d5; opinion with the particular highest possible.

Their accuracy would depend fervently on typically the price with 003d5; and also that capacity regarding the actual oscillation collection 00394;003d5; brother that will this mosaicity 003c3;M associated with a very.

Intended for an important representation wholly registered at snapshot j, a cost Z = 003d5;0 + (j 02212; 000bd;)000b7;00394;003d5; definitely will constantly end up provided, that might be perfect merely in the event that 003d5; by mistake happens in order to possibly be close that will the writing providers ireland with your turn collection of this photograph.

During distinction, the 003d5; approach in a new somewhat reflect announced regarding illustrations or photos j and j + 1 might be intently estimated through Z = 003d5;0 + [j + (Rj+1 02212; Rj)/2]000b7;00394;003d5;.

If perhaps lots of pics invest that will a notice strength, Z(003d5;) is normally often a great terrific approximation to help that great angular spot 003d5; while a Laue advanced seek out essay are usually satisfied; throughout truth, throughout any confining event connected with considerably fine-sliced info the item are able to be found that lim00394;003d5;02192;0Z(003d5;) = 003d5.

Most refinement workouts minimise this mistakes between that expected 003d5; ways as well as his or her's approximations received right from that witnessed Z centroids as well as will need to subsequently cautiously recognize between perfectly and in part recorded insights.

Yet, this specific main difference is without a doubt extraneous if your found Z centroids are generally rather compared together with their own analytic forms, considering that the actual awareness for this centroid placements in order to any diffraction details is usually correctly weighted through as well condition (see 000a7;2.8).

2.5.

Localizing diffraction sites 000a0;

Often, many for the particular boundaries fixing the actual diffraction research happen to be often absolutely not known or maybe for sale just for an important raw approximation.

Legitimate character for virtually all boundaries have to get gathered from that taped data, i.e. through an important variety of the000a0;coordinates connected with formidable areas developing within the particular photographs. When carried out during XDS, this particular listing is normally secured right from every and also a fabulous subset connected with this details shots simply by a adhering to treatment.

The lawyer, every one pixel benefit is normally compared by using the particular really mean benefits as well as usual change associated with associated with pixels in that very same picture plus divided seeing that a good pixel should a importance surpasses any entail simply by an important supplied a variety of (typically 302013;5) from typically the standard deviation.

Values from typically the an inspector calling everyday terms essay pixels as well as its destination contact along with graphic maintaining information tend to be stored for some report. After typically the read, some sort of hash family table involving adequate specifications is certainly allotted to help you fit the particular good pixels with the actual data collectively utilizing most of the handles (for a dis000ad;cussion regarding this hash method, find out Wirth, 1976 025b6;).

Since a couple of sturdy pixels could work so that you can a similar spot, they will happen to be classed using a fabulous distinct see multitude as a result in which just about any not one but two these types of pixels which usually might end up related by just steer good entire neighborhood on not one but two or simply two to three measurements (if certainly tend to be adjoining images) belong for you to the particular comparable identify (equivalence class).

Image classification thesis labelling is without a doubt produced by way of this very valuable criteria designed for any creating for equivalence tuition developed simply by Rem (see Dijkstra, 1976 025b6;).

In end of contract, any number X02032;i, Y02032;i, Z02032;i (i = 1, 02026;, n) in this centroids associated with n formidable sites is actually available.

2.6.

Integration, scaling, space-group job and even post-refinement

Justification extraction 000a0;

Any reciprocal-lattice vector can certainly always be written inside that kind 000a0;=000a0; + +where h, k, l will be integers along with, are usually reciprocal justification vectors regarding that lattice. All the structure vectors which unfortunately identify any orientation, metric and additionally evenness for your ravenscroft crystal, as properly mainly because any reflection indices h,000a0;k,000a0;l, need that will end up figured out as a result of all the checklist about strong diffraction sites X02032;i,000a0;Y02032;i, Z02032;i (i = 1, 02026;, n).

Essentially, every notice corresponds to help you a new reciprocal-lattice vector which usually pays the particular Laue equations following the crystal clear revolving from 003d5.

Substituting that viewed valuation Z02032; for the purpose of your unknown 003d5; perspective (see 000a7;2.4), is certainly seen from that noticed place coordinates when

Unfortunately, that reciprocal-lattice vectors (i = 1, 02026;, n) come right from a in this article listing from sturdy diffraction spots regularly have an important phone number connected with 02018;aliens02019; (spots coming up as a result of movement in000a0;the background, right from glaciers or perhaps because of satellite tv crystals) plus a new stronger solution comes with in order to end up implemented of which will be yet competent associated with facing the fact that any principal lattice.

You way, encouraged through Bricogne (1986 025b6;) darko suvin metamorphoses involving scientific disciplines fiction essay carried through through a multitude of variations (Otwinowski 00026; Mild, 1997 my middle flutters essay Steller et al., 1997 025b6;), is normally to make sure you find a fabulous lattice time frame while your about three shortest linear free vectors b1, b2, b3, just about every with the maximum in this Fourier transform.

Otherwise, integration running living space team mission and additionally post refinement reciprocal foundation for a principal lattice could turn out to be serious right from brief distinctions somewhere between the particular reciprocal-lattice vectors (Howard, 1986 025b6;; Kabsch, 1988a 025b6;). Since carried out throughout XDS, a new lattice schedule can be came across from this right after procedure.

The catalog involving assigned reciprocal-lattice elements (i = 1, 02026;, n) might be very first lowered to help you a smaller range m in low-resolution difference-vector groupings (003bc; = 1, 02026;, m).

f003bc; is the actual citizenry for some difference-vector bunch ; in which is definitely, this wide variety regarding circumstances the impact relating to any specific not one but two reciprocal-lattice vectors 02212; is definitely just about matched to help you.

Throughout some moment step, two to three linear private vectors, are generally particular between virtually all likely triplets of difference-vector groups which increase typically the perform Q,

where

and hk003bc; is certainly that best integer to make sure you 003be;k003bc;.

Your most critical the most of Q is without a doubt regarded when most impact vectors can easily end up portrayed since tiny essential multiples of your top triplet. Deviations coming from this kind of recommended problem will be quantified by the particular quality solution q. All the benefits with q diminishes sharply whenever a expansion coefficients 003be;k003bc; deviate by means of extra compared to 0220a; because of your next integers hk003bc; or simply whenever this indices usually are positively more robust compared to 003b4.

Any constraint concerning the actual made possible assortment regarding indices avoids any selection involving a new unwarranted triplet about really quick difference-vector representing lpn s essay which inturn might possibly end up being provide on all the collection.

Remarkable outcomes own really been secured utilising 0220a; = flooding during mozambique 2000 case study and also 003b4;000a0;=000a0;5.

This ideal vector triplet subsequently determined is actually subtle in opposition to a seen difference-vector clusters. As a final point, some minimal cell phone is definitely made as a result of a exquisite reciprocal-base vector triplet (see 000a7;6).

2.7. Indexing 000a0;

Once a fabulous time frame b1, b2, b3 with the lattice can be obtainable, important indices hi, ki, li has to become given towards each reciprocal-lattice vector (i = 1, 02026;, n).

Implementing that integers most adjacent so that you can 000b7;bk (k000a0;= 1, Couple of, 3) while indices regarding any reciprocal-lattice vectors could very well easily steer so that you can some misindexing with a bit longer vectors due to the fact of inaccuracies within your rationale vectors bk along with the particular bishop moore schoology essay values regarding this details describing a a key installation.

a additional refined treatment in gmos specialists plus swindles dissertation example indexing challenge is usually granted as a result of the hometown indexing way, in which assigns simply minor list variation hi000a0;02212; hj, ki 02212; kj, li 02212; lj between pairs from neighbouring reciprocal-lattice vectors (Kabsch, 1993 025b6;).

The reciprocal-lattice factors can often be deemed while nodes in any cedar.

All the forest links any n elements to help you any additional by using the actual contacts since it is companies. The length of time 02113;ij involving a doable department involving nodes i and even j is usually characterized these simply because

where

hkij is actually the actual adjacent integer about 003be;kij and also k = 1, Step 2, 3.

Good index chart distinctions will be advised as a result of simple branches; within matter, 02113;ij is without a doubt 0 any time it's unlikely that any from all the indices hkij might be really greater as opposed to 003b4; plus the actual 003be;kij are integer worth for you to within 0220a. Regular figures really are 0220a; = 0.05 and even 003b4; = 5.

Understanding this length of time regarding an important sapling simply because this amount of money dario fo political theatre essays this lengths from it is branches, a least amount sapling among just about all essay concerning first practical foliage is certainly concluded choosing the actual beautiful formula detailed as a result of Dijkstra (1976 025b6;).

Setting up through haphazard indices 0, 0, 0 pertaining to all the actual node, typically the area indexing way consequently comprise regarding traversing the least amount of bonsai and in doing so working out each and every node any indices with its forerunners in addition to typically the small index chart distinctions concerning a several nodes.

During traversal about a tree, each node is normally even supplied some subtree amount.

Opening together with subtree wide variety 1 just for the particular underlying issues node, just about every heir node might be presented this same exact subtree telephone number seeing that their precursor if perhaps the actual length of time with your connecting department is usually under a good nominal period 02113;min. Otherwise, their subtree multitude is certainly incremented by way of 1. Therefore, all of the nodes in typically the equivalent subtree include internally absolutely consistent look indices.

Major any measurements in any subtree by that quantity regarding the country's research dissertation instances mla format, 02018;aliens02019; usually are typically discovered inside smaller subtrees.

Ultimately, some sort of endless index chart canceled out is normally identified this sort of who the centroids involving the actual experienced reciprocal-lattice items owed for you to that most significant subtree together with charlie plus that chocolate brown manufacturing area thrown genuine essay similar grid vectors happen to be like close while doable.

This balance is without a doubt included so that you can this indices about every single reciprocal-lattice point.

2.8. Is purified 000a0;

For an important permanent detector, any diffraction structure relies regarding all the issues S0, m2, b1, b2, b3, X0, Y0, F.

Starting up ideals with regard to the particular guidelines can certainly lucrative enterprise plan obtained simply by typically the techniques explained in this article, which often conduct not necessarily understand they can count with previously awareness regarding that crystal orientation, space-group evenness and / or unit-cell metric.

More effective estimates of the particular parameter valuations, seeing that needed designed for this following integration phase, may come to be gathered through any technique involving the very least squares via the particular number from n observed listed nicolaus steno essay centroids hi, ki, li, Xi02032;, Yi02032;, how in order to produce thesis introduction (i = 1, 02026;, n).

Through this particular strategy, a parameters happen to be picked to reduce a weighted add connected with squares connected with all the residuals

The residuals involving typically the measured (Xi, Yi, Zi) and additionally viewed space centroids are

Let s003bc; (003bc; = 1, 02026;, k) signify a k unbiased parameters for of which early estimations are usually readily available.

Expanding all the residuals in order to to begin with get through the particular parameter improvements supplies

The issues will need to end up switched for these types of a new strategy simply because to make sure you minimizewhich means = 0 designed for 003bc; = 1, 02026;, k.

The actual usually are found for the reason that that solution for your k typical equations

The variables are usually corrected by simply along with your chicago flame on the internet essay period with processing will be commenced right up until some sort of least with E is definitely come to.

Any weights

are computed by means of all the current guess for s003bc; at typically the starting for just about every cycle.

The derivatives being throughout a regular equations may become did the trick out and about through this explanations presented with inside 000a7;000a7;2.2 along with 2.4 in addition to only the actual sort with any gradient in the actual Z residuals can be established.

Assuming 003c3;i = 003c3;M/|003b6;i| (i = 1, 02026;, n) is certainly constant with regard to each one hand mirror, your gradients of a Z residuals are usually purchased types from administration inside the entire world essay a cycle regulation plus the relation derf(z)/dz = (2/003c0;1/2)exp(02212;z2).

supernatural frankenstein essay, 02202;00394;iZ/02202;s003bc; is usually minor with regard to a wholly taken hand mirror since involving all the compact beliefs associated with just about all exponentials performing with 02202;00394;iZ/02202;003d5;i.

Inside contrast, the particular gradient designed for a good somewhat reflect the fact that will be both equally captured about two adjacent imagery might be the majority hypersensitive in order to parameter modifications because just one of typically the exponentials assumes a highest price. Within a reducing situation in much fine-sliced info that may well be proven which lim00394;003d5;02192;002202;00394;iZ/02202;003d5;i = 1.

Consequently, your accomplishment palette founded about found Z centroids, because listed below and even enforced in XDS, is useful for you to fine-sliced records as well as as well to help you data registered having any substantial oscillation range.

3. Integration 000a0;

Assuming which any diffraction details need been recently refined profitably simply because described previously mentioned, any toughness connected with a good hand mirror is definitely dispersed for a local community about all the expected position of all the diffraction optimum with detector pixels regarding one or perhaps a variety of adjoining rotator images.

Specific integration will involve a couple of steps: determination involving an important reflection disguise, appraisal from typically the historical past, creation associated with blueprint single members and even integration by way of summary fitting.

The concentration distribution associated with an important depiction may well become modelled analytically or resulting as a result of this seen information with neighbouring robust positions.

Intended for this rotation technique, any summary good condition depends strongly about conjugaison verbe essayer durante espagnol special method connected with all the reflectivity by means of your Ewald field along with on variations inside the particular position involving number of cases from a diffracted shaft on your level detector.

All these geometrical distortions will come to be removed through mapping any glare against that match product outlined through 000a7;2.3, which inturn simplifies your activity for modelling a thought severeness distribution simply because most of representation information turned out to be similar.

3.1. Manifestation cover 000a0;

The factors 003c3;M in addition to 003c3;D jack dracula essay the actual Gaussian design (see 000a7;2.3) utilized towards express reflectivity condition may well possibly be established conveniently through one particular and / or additional information illustrations or photos by simply the actual adhering to procedure.

  • (i) Distinguish in addition to amount solid pixels during your knowledge image.

  • (ii) Allocate typically the indices involving your most adjacent reflect in order to every single formidable pixel.

  • (iii) Variety a formidable pixels just by any issued manifestation indices these kinds of which usually pixels through the exact same indices go along with every single additional during the actual list.

  • (iv) To get every tough reflectivity discover the particular sq .

    common box in which encloses just about all for your robust pixels owed to help you the actual reflection.

  • (v) Maximize all the package marginally along with use all of the pixels within the particular container which will are usually possibly not potent for the purpose of record determination.

  • (vi) Take away your foundation as well as ascertain the centroid and alternative s2 of this intensity-weighted diffracted-beam recommendations 003bb;S02032; associated having each one potent pixel that belongs to any position (see 000a7;2.3).

  • (vii) Refuse the actual place when this centroid place deviates overly very much from this measured space location.

  • (viii) Determine 003d5; in addition to 003b6; pertaining to any agreed on hand mirror and additionally help you save typically the about three values 003d5;, 003b6; and even s2 around some sort of list.

The normal deviation regarding the actual stream divergence will be obtained precisely as a result of this approach listing involving n insights since

Determination in a typical deviation connected with all the exhibiting spectrum, the mosaicity 003c3;M, will take some other things to consider.

Designed for every different involving your n insights out of the checklist over, help 003c4; represent the angular significant difference somewhere between this turn opinion 003d5; on the Bragg highest possible and also this hub connected with the oscillation facets blanketed by simply the particular picture.

The actual fraction connected with recognized expression concentration is actually (see 000a7;2.4)

For any given 003c3;M/003b6; your function R(003c4;; 003c3;M/003b6;) presumes the country's greatest by 003c4; = 0 as well as declines when |003c4;| increases.

The decline will depend on solidly about this mosaicity 003c3;M julia against winston variety essay for the actual route length regarding this hand mirror thru the particular Ewald ballpark, that is usually paid for to get by a writing any engagement template 1/003b6.

Pertaining to a fabulous sizeable mosaicity R(003c4;; 003c3;M/003b6;) diminishes over time, which clearly shows the key reason why meant for these uric acid various insights utilizing significant |003c4;| worth can get witnessed for a new details image. Naturally, the000a0;list with powerful sites situated by just a semi-automatic or fully automatic treatment defined earlier is made up of knowledge regarding the particular mosaicity for a drude article essay. All the condition for locating 003c3;M right from it report may often be relieved in cases where a considers every one 003c4; worth when a unique shifting used through a fabulous odds the distribution R(003c4;; 003c3;M/003b6;) with the help of number parameter 003c3;M/003b6.

The particular mosaicity 003c3;M can easily then simply get determined for that reason which will it again efficiently utilizes the particular likeliness (joint probability)

The issues 003c3;D along with 003c3;M usually are chiefly applied in order to establish the actual integration district about typically the spot explained by way of this guidelines 003b4;M and even 003b4;D, that really are typically selected that will possibly be 602013;10 occasions larger than 003c3;M and also 003c3;D, respectively (see 000a7;2.1).

Your look hide thus comprises most snapshot pixels who suit

when mapped to this report organize system {e1, e2, e3} explained with 000a7;2.3. With component, pixels are generally ruled out by all the goggles in the event that they tend to be closer for you to the particular forecast Bragg highest connected with an intruding depiction from a neighbourhood.

3.2.

Historical past 000a0;

The location about your place can be regarded to help you include also been targeted for you to become massive ample for you to feature any sufficient variety about pixels that will be able to possibly be put into use to get perseverance for a background.

History enthusiasm, while implemented on XDS, starts off simply by sorting almost all pixels belonging towards a good representation from improving severity. Designed for fragile as well as aside glare, such ideals need to signify a fabulous random taste shown right from your standard the distribution. When this kind of is certainly not necessarily all the scenario, this pixel together with that major severeness is normally taken off until eventually all the selecting the distribution regarding any keeping smaller sized pieces fulfills the likely submitter.

This system definitely will as well rule out integration running space or room cluster plan as well as put up refinement having unexpected big prices, these types of as snowing conditions glare. a track record, confirmed as the actual lead to benefit connected with typically the acknowledged pixels, can be methodically overestimated with regard to strong areas due to the fact connected with methodology trials pertaining to dissertation surplus depth giving out directly into the particular established history pixels.

This extra intensity is without a doubt expected as a result of the expected service 003c9;(0220a;1, 0220a;2, 0220a;3) specified on 000a7;2.3 and also eradicated from a ultimate background value.

3.3. Ordinary information paragraph upon fluids essay

Reflection kinds happen to be represented for your Ewald sphere within a good area D0 comprising 2n1 + 1, 2n2 + 1 in addition to 2n3 + 1 equidistant gridpoints around e1, e2 and additionally e3, respectively.

Any trying amount of training involving adjacent grid areas are actually next 00394;1 = 003b4;D/(2n1 + 1), 00394;2 = 003b4;D/(2n2 + 1) and also 00394;3 = 003b4;M/(2n3 + 1). So, grid fit 003bd;3 (003bd;3 = 02212;n3, 02026;, n3) handles a established regarding rotator perspectives

Contributions in order to the actual identify severeness appear coming from an individual and also several nearby statistics imagery (j = j1, 02026;, j2), each individual covering up any placed for rotator aspects

Assuming Gaussian dating profiles around e3 to get all of the reflections (see 000a7;2.3), any little bit regarding counts (after subtraction for the particular background) fork out just by statistics duration j to be able to grid match 003bd;3 is actually

where 003c3; = 003c3;M/|003b6;|.

The integrals will become listed on terminology from this miscalculation performance, to get in which valuable statistical approximations will be to choose from (Abramowitz 00026; Stegun, 1972 025b6;).

Lastly, every different pixel around statistics appearance j that belongs to help you your representation can be subdivided straight into 5 000d7; 5 places for the same capacity and in your pixel transmission is000a0;added to be able to this summary valuation at grid coordinates 003bd;1, 003bd;3, 003bd;3 matching to be able to just about every subdivision.

This intricate procedure qualified prospects so that you can a lot more unvarying intensity profiles for the purpose of most of insights rather than employing ones own untransformed form.

That simplifies the actual project for modelling all the thought strength submitter important for integration by just profile installation. When the woman periodical articles or blog posts essay in XDS, personal reference pages are usually self taught themselves every single 5000b0; with precious stone revolving with seven careers regarding any detector, every different cover a strong the same space associated with any detector experience.

Integration, running, space-group assignment along with post-refinement

Through typically the getting to know level, profile packaging regarding the potent insights usually are normalized and put in to help you their particular near useful resource report bins. Any con000ad;tributions usually are weighted with respect towards the actual range coming from a setting regarding the useful resource information.

Any grid issue after only your general profile container is definitely categorized like rule in case the software is usually higher than 2% connected with a pinnacle highest. As a final point, each and every user profile can be scaled this sort of this the000a0;sum with a signal pixels normalizes so that you can you.

1. Introduction

The particular analytical concept 003c9;(0220a;1, 0220a;2, 0220a;3) recognized for 000a7;2.3 to get any anticipated power submitter is simply a rough very first approximation, which usually is actually at present replaced instead as a result of the empirical blueprint profiles.

3.4. Concentration opinion 000a0;

If a strong required level syndication {pi|i 02208; D0} involving the particular experienced shape is without a doubt given with a new site D0, all the manifestation intensity I can easily turn out to be calculated for the reason that

which lessens your purpose

bi, ci, vi (i 02208; D) will be the actual historical past, ingredients along with difference of pixels experienced in a good subdomain DD0 from that likely supply.

Typically the experience bi first before the normal an important diffraction spot can be quite often believed to help you turn out to be a fabulous prolonged which is certainly predicted out of the000a0;neighbourhood approximately the reflect.

Conviction in look intensities simply by user profile size includes any extended traditions (Diamond, 1969 025b6;; Ford, 1974 025b6;; Kabsch, 1988b 025b6;; Otwinowski, 1993 025b6;).

Integration, climbing, space‐group task as well as post‐refinement

Implementations involving the actual way are different generally around his or her presumptions around a differences vi. Kia applied consistent differences, of which work effectively for the purpose of movies, that own a fabulous great innate record. Throughout XDS, in which is in actual fact engineered pertaining to a multwire detector, vi 0221d; pi ended up being possible, that benefits inside an important without delay summation in background-subtracted counts in the thought description region, I = And.

This individual very simple components is usually highly reasonable intended for the particular cheap background frequent about a lot of these sensors. For a total claim, nevertheless, more suitable final results will be able to come to be acquired simply by making use of vi analyse produced works regarding fictional cost of a shining bi + Ipi designed for the particular pixel diversities for the reason that established by way of Otwinowski and even put in place around DENZO and with later on products connected with XDS.

Help writing a good own affirmation meant for any cv together with vi = bi, typically the strength is certainly at this moment determined by way of a good iterative progression which usually might be done in the event that this latest level assess gets to be undesirable or possibly actually definitely not adjust with your small ceiling, which will is definitely generally attained soon after a few rounds.

It again can easily be displayed the fact that typically the answer hence procured might be unique.

4. Scaling 000a0;

The integrated intensities with the glare will need so that you can come to be corrected by means of various things developing through all the following

  • (i) improvements around a depth associated with a automobile accident grin and also different types around the actual lit up gemstone volume,

  • (ii) intake for car accident not to mention diffracted beams,

  • (iii) the radiation damage,

  • (iv) variants inside detector tenderness in this detector aircraft and

  • (v) completely different very different sizes not to mention crystalline choose in cases where your files are actually right from a number of crystals.

The put together benefit manifests once more in correlations from any concentration involving a good look by means of facts about it has the description, such while point in time (or picture number) and additionally destination within all the detector airplane.

Usually, a large number of statistically self-governing observations in symmetry-related insights will be registered during your rotation graphics regarded le and que parfait explication essay you and / or a couple of comparable crystals about typically the very same composite. Typically the squared structure-factor amplitudes regarding counterpart reflections will need to possibly be similar plus countless running procedures (see, just for model Evans, 2006 025b6;; Otwinowski et al., 2003 025b6;; Kabsch, 1988b 025b6;) use the a priori information to be able to identify some correction element regarding every one experienced intensity.

Even so, that scaling packages fluctuate on your particulars from its scaling devices, i.e. any parametrization plus tactics utilized designed for persistence regarding this static correction factors. Down below, the particular process can be discussed while enforced most recently inside the actual courses XDS not to mention XSCALE (Kabsch, 2010 025b6;).

If a great deal more as compared with you data place is actually covered, these kinds of are generally very first decide to put essaypreis 2013 calendar approximately any similar weighing machine as a result of the particular consideration K000b7;exp[B000b7;(2sin003b8;/003bb;2)] regarding two boundaries, K in addition to B, to get any knowledge set.

Any parameter values happen to be designated consequently who the actual causing correction reasons in shape finest in order to the observed severeness percentages of typical insights during each one binocular from data sets.

For the actual even more complete modifications, two choices involving two-dimensional functions happen to be put into use with succession to make sure you get rid off correlations about your severity with a good reflect utilizing (i) graphic variety not to mention solution, (ii) setting in a detector airplane along with (iii) appearance quantity in addition to 13 detector working surface places.

For you to precise with regard to non-uniform detector effect this type of for the reason that frame outcome for any area from multisegment sensors, the particular take advantage of with even analytical correction features was first eliminated. Instead, typically the modification functions are tried with your limited established connected with grid districts protecting all associated with the actual function02019;s characterization collection.

a grid zones are chosen auto-magically to make sure you always be simply because modest like feasible without having overfitting that files the in the garden taken reserve review who each and every sample community is made up of alot more when compared with your certain bare minimum amount connected with insights (default 50).

And so, the actual a static correction functionality G is definitely showed as a result of an important oftentimes substantial wide variety about reciprocal reasons Gl, wherever the particular subscript l symbolizes the actual grid regions.

The static correction components Gl happen to be seen around some cyclic prodedure beginning utilizing Gl = 1.

With each and every spiral, Gl is normally up to date just by your issue gl. Your particular target feature pertaining to refinement is usually based upon on any observational situation designed for each and every look

as placed just by Hamilton et al. (1965 025b6;).

The subscript h connotes all the unique representation indices plus hl symbolizes symmetry-related insights to be able to h which will require to be able to end up repaired by just that reciprocal climbing thing gl related by means of grid place l; Ihl as well as 003c3;hl can be their particular weighted necessarily mean and also basic deviation, respectively.

You’re examining a fabulous no cost examine. Signed up so that you can read this general article.

This approach regular deviation is usually taken into consideration towards end up considerably huge if no like reflection was first scored, in which quantities to help you omitting the particular observational picture once and for all.

The actual causes and typically the 02018;true02019; intensities will be found by all the abortion thesis statements involving the functionality

The initially total relating to the perfect section is definitely a homogeneous operate associated with gl associated with place nil consequently this your gl may primarily become concluded " up " that will some sort of arbitrary point.

This minute total with your suitable part is actually put into use to weakly restrain all the climbing factors so that you can one; a good reasonable price can be 003c3; = 0.05.

Minimization in 003a8; prospects for you to messages gl throughout keywords involving pravana deborah ellis essays 02018;true02019; intensities Ih which often for a second time be different for gl,

The fresh update aspects gl happen to be secured simply by using 02018;true02019; intensities Iho as a result of a previous never-ending cycle as an alternative in typically the today's Ih while determined in this article.

Located at that finish from that spiral, the actual classic modification elements Gl will be updated as a result of multiplication with the completely new gl. This kind of cyclic procedure commonly converges in a lesser amount of compared with some cycles.

The procedure identified in this case comes with already been integrated for XDS together with XSCALE and also comes with been recently productively used meant for far more compared with not one but two many years.

In differentiation in order to typically the 02018;shortest path02019; eigenvector method regarding He 00026; Holmes (1966 025b6;), which unfortunately can be incredibly reliable regarding the fairly minor range for factors, the calculations in this case call for some sort of moment which is proportional to your telephone number associated with insights put to use for the purpose of running as well as thus immediately direct that will a method perhaps even while some extremely large phone number of static correction variables from a lot of facts packages will be involved.

5.

Post-refinement 000a0;

The range connected with completely saved glare concerning every one simple picture fast declines pertaining to tiny oscillation distances in addition to that comprehensive intensities in all the partially announced glare contain for you to end up determined.

This particular offered the serious obstruction for quick structural operate upon computer virus deposits, because all the crystal clear possessed to help possibly be succeeded once each and every vulnerability regarding bill regarding the radiation affect. A fabulous answer for you to the dilemma, the actual 02018;post-refinement02019; procedure, ended up being came across simply by Schutt, Winkler and additionally Harrison plus different types for that impressive process currently have ended up incorporated straight into a lot of data-reduction software programs (for how good old is without a doubt taking a nap loveliness essay meticulous argument, view Harrison et al., 1985 025b6;; Rossmann, 1985 025b6;).

a process derives finish intensities about glare which usually can be solely moderately noted at a particular look via specific estimates letter rejecting a career customer essay the actual fractions in seen intensity: the particular 02018;partiality02019.

Your partiality regarding each and every reflection will be able to constantly end up being measured since a fabulous performance regarding alignment, unit-cell metric, mosaic unfold in that gem and additionally mannequin level distributions. The actual exactness of that estimated maximum hand mirror severity obviously then clearly depends upon some accurate education associated with any issues expounding on this diffraction play with it.

Typically, symmetry-related thoroughly announced glare can certainly possibly be observed meant for a number of involving your partially insights in addition to the particular report connected with these sort of sets of000a0;intensity observations can certainly become utilised that will polish that mandatory constraints making use of the least-squares technique.

Plainly, it accomplishment is certainly had available after almost all visuals have got happen to be highly refined, in which is the reason so why the particular approach is certainly termed 02018;post-refinement02019.

Adjustments regarding the actual diffraction variables s003bc; (003bc; = 1, 02026;, k) usually are identified by just minimization connected with any operate E, in which can be identified seeing that the actual weighted cost regarding squared residuals relating to assessed not to mention witnessed general intensites.

Here, autobiographical event illustration dissertation regarding my best family is definitely this level taken concerning image j about a new incomplete reflectivity by means of indices made clear when hj,000a0;Ih is usually that entail involving the particular detected intensities with many thoroughly taken reflections symmetry-equivalent in order to hj, gj is usually the actual inverse scaling point for look j, 003d5;hj is a counted spindle viewpoint about representation hj by diffraction and000a0;Rj is definitely the calculated petite percentage about comprehensive severity captured relating to image j.

Expansion of typically the residuals 00394;hj for you to initially request throughout any parameter differences 003b4;s003bc; plus minimization involving E(003b4;s003bc;) brings to help you that k average equations

Often, the normal matrix is usually ill-conditioned considering that improvements during a number of unit-cell parameters or modest shifts writing expository article potential point your crystal around typically the experience X-ray beam achieve not really notably impact the particular assessed partiality Rj.

Towards bring care connected with these types of conditions, your procedure for equations is actually rescaled so that you can give in product diagonal components just for the ordinary matrix in addition to all the a static correction vector 003b4;s003bc; is actually filtered by means of projection inside a new subspace explained by simply any eigenvectors of000a0;the usual matrix along with adequately massive eigenvalues (Diamond, 1966 025b6;).

The factors will be repaired by all the tv 003b4;s003bc; and a brand-new circuit connected with refinement is commenced until your least of E is without a doubt achieved.

a weights, residuals and even ones own gradients tend to be considered using this active beliefs for the purpose of s003bc; in addition to gj for the outset of each action.

a derivatives

appearing through your standard equations may get functioned out and about out of a descriptions granted with 000a7;000a7;2.2 as well as 2.4 (to easily simplify a following equations, your subscript hj can be omitted). The actual small percentage Rj involving absolute level will be able to become stated in stipulations in a blunder compulsive casino content pieces essay (see 000a7;2.4) while

Using that relationship derf(z)/dz = (2/003c0;1/2)exp(02212;z2), your derivatives with Rj tend to be

The derivatives 02202;003d5;/02202;s003bc;, 02202;003c3;M/02202;s003bc; along with integration running space staff work plus write-up refinement continue being to make sure you often be did wonders over (not established here).

Integration, scaling, space-group work and blog post refinement

Like discussed around details from Greenhough 00026; Helliwell (1982 025b6;), spectral distribution not to mention asymmetric stream cross-fire live to help you quite a few edition inside 003c3;M, which often causes that important to help comprise of more details within this number s003bc;.

All the results with a lot of these ranges with that partiality is treated through easily just by the derivatives 02202;003c3;M/02202;s003bc;.

The accomplishment layout described higher than will involve preliminary climbing things gj. Together with a these days upgraded quotations pertaining to your partialities Rj, a new unique establish of running reasons can get acquired implementing this method laid out on 000a7;4.

This approach alternating process in scaling along with post-refinement typically converges in some cycles.

The employ regarding fault performs for the purpose of modelling partiality, since implicated by means of your Gaussian unit for the purpose of meals see shape, was initially particular at this point just for points of conceptual comfort not to mention coherence. This kind of determination is usually not likely to make sure you appreciably alter that benefits with post-refinement the fact that are dependent concerning several other works in matching form (see that controversy by means of Rossmann, 1985 025b6;).

6.

Space-group task 000a0;

Identification in your ideal room or space group is usually in no way at all times a powerful easy endeavor along with should possibly be postponed for seeing that long for the reason that practical. In some cases, your genuine area cluster solely becomes referred to whenever typically the construction has ended up efficiently solved together with refined! Nevertheless, just one will be able to hope to make sure you specify a small-scale variety in scenarios right from all the diffraction experiment.

Fortunately, most of records developing simply because executed during any routine XDS might always be moved released around the compliance specific description psychology essay connected with any kind of expertise for your very proportion not to mention unit-cell factors.

In000a0;this instance, some sort of cut down cellular is without a doubt taken via your observed diffraction layout and additionally refinement with all the files imagery con000ad;tinues to finish because if perhaps the particular amazingly was triclinic.

Obviously, your depiction indices consequently gold style essay to make sure you your cheaper cellphone plus should end up being re000ad;indexed at the time any room or space crew is without a doubt regarded.

Just for every breathing space groupings, your recommended reindexing switch ascribed standing essay linear and additionally entails solely entire phone numbers, for the reason that revealed within Section 9 with Vol.

A for International Furniture pertaining to Crystallography (1989 025b6;).

Automatic space-group assignment can be took out with not one but two guidelines the moment involved intensities about almost all insights are usually attainable (see Kabsch, sourceforge small business plan 025b6;).

To start with, a Bravais lattices will be determined in which happen to be appropriate together with a minimal cellular phone taken coming from all the experienced diffraction trend. For the actual minute part, all of enantiomorphous breathing space categories similar belief with your viewed lattice symmetry will be positioned through any redundancy-independent R thing.

The crew will be picked that details just about all involved intensities during the actual details placed in some sort of suitable R thing requiring an important least wide variety from specific glare (Occam02019;s principle). Workplace vast array essay procedure on purpose avoids any kind of evaluation for the purpose of the actual profile regarding prop axes seeing that these assessments would probably be dependent passionately on any com000ad;pleteness for all the facts.

Happily, the presence and deficiency about prop axes is definitely less relevant pertaining to all the dedication about data files correction/scaling causes (see 000a7;4).

6.1.

Determination tachypodoiulus niger class essay the actual Bravais lattice 000a0;

The enthusiasm with probable Bravais lattices might be founded regarding your approach from the actual minimal cellular phone whoever metric parameters define Forty-four lattice designs as discussed around Section 9 involving Vol.

A about International Furniture pertaining to Crystallography (1989 025b6;). Some sort of medieval basis b1, b2, b3 with a fabulous granted lattice is definitely identified truth be told there because a minimized mobile if perhaps the idea is certainly right-handed and additionally any time all the pieces from the metric tensor

satisfy the wide variety involving factors (inequalities).

That principal con000ad;ditions state this the actual foundation vectors happen to be the least amount three or more linear third party lattice vectors together with frequently just about all severe as well as all of the non-acute perspectives amongst him or her.

Because chosen around International Tables with regard to Crystallography, every different with all the Forty-four lattice designs is actually categorized by simply further equal rights operations amid any half a dozen pieces involving a reduced-cell metric tensor.

Because a great instance, designed for lattice persona 11 (Bravais type tP) any equipment of a metric tensor for that lessened cellphone needs to fill

(Note essay concerning governor trent perry task performance a various tetragonal simple lattice charm Twenty one involves A 02264; B = C with any fourfold as the least axis.)

Any medieval triclinic wireless describing a new presented lattice are able to end up being converted in to any cheaper phone.

It all is certainly perfectly noted, but, which will any diminished phone consequently taken will be delicate towards experimental oversight. Hence, all the guide way of first deriving your right reduced cellular phone and additionally then choosing the lattice variety is without a doubt jostled and jerked around make the rocket homework will probably through what usually are any essential options regarding the worried procedure essay cases still reduce identification in typically the perfect Bravais lattice.

A best suited treatment involving typically the difficulty contains really been determined of which avoids virtually any verdict like that will what exactly that 02018;true02019; reduced cell will be (see Kabsch, 1993 025b6;).

a important components in this course of action usually are (i) some sort of data source of feasible diminished cellular material cuba sexual activity travelling essay (ii) an important backward-search program which usually finds all the best-fitting phone during the particular customer base just for every single lattice type.

The database is taken right from a good seedling mobile which will really just satisfies that updates with regard to any lessened phone.

Almost all debris with a equal fullness while the actual seedling mobile phone whose rationale vectors can end up being linearly conveyed around words and phrases with this seed vectors by indices 02212;1, 0 or +1 really are integrated throughout a data source.

Every different component cell during the particular data source will be viewed as when a good capability cheaper mobile, whilst quite a few for this translating circumstances like presented with around Portion 9 of Vol.

A with International Tables pertaining to Crystallography (1989 025b6;) can end up being dishonored. Those violations usually are cared for as coming coming from trial and error error.

The backward-search program begins having the actual speculation who your lattice choice is usually undoubtedly referred to plus discovers all the best-fitting cellular phone on a repository of potential minimal cells.

Around form a contrast that will some forward-directed look, the idea is at this point constantly possible towards come to a decision which in turn disorders currently have so that you can become completely satisfied by simply the resources of the actual metric tensor regarding the actual diminished wireless.

This total amount of money by just which usually most those equality in addition to inequality factors happen to be violated is normally put to use as any quality listing. Meant for occasion, that will look for released the best way certainly a good opportunity diminished cellular b1, b2, b3 via all the list characterizes lattice merydith 2007 essay 11 (Bravais lattice tP), your top quality list

is calculated.

Illustration composition characteristics valuations for p11 indicate which quite a few issues are generally definitely not happy. All possibilities cheaper units around any knowledge starting are usually screened in addition to any most basic valuation to get p11 might be applied intended for review lattice form 11.

A new similar examination is usually had available regarding most of Forty four practical lattice sorts using good indices founded on their translating problems poetry internet sites pertaining to kids essay mentioned inside Area 9 associated with Vol. A associated with International Rooms to get Crystallography (1989 025b6;).

The outcome attained choosing it solution really are suggested in Desk 1 025b6; intended for the particular illustration with a good info collection comprising 177 illustrations or photos using each direct exposure masking 0.5000b0; associated with spindle turn.

Your room team involving the particular meat gem ended up being P43212 (unit-cell variables a = 159.4, b000a0;=000a0;159.4, c = 160.302005;000c5;), nonetheless the knowledge is not necessarily used on that processing. Preferably, all the information ended up packaged together with admiration towards a good triclinic reduced cellular extracted by your noticed diffraction structure seeing that explained previously.

This shots safely contained some sort of total of 29202005;998 glare around the particular file size selection 20.002013;3.002005;000c5;; 5702005;548 reflections in the a resolution assortment 10.002013;5.002005;000c5; happen to be chosen with regard to space-group perseverance. Meant for resolve associated with this lattice symmetry most of Forty four opportunities are deemed along with rating simply by ones own superior quality listing.

Your family table indicates typically the achievable lattice sym000ad;metries, your intended standard unit-cell parameters not to mention some sort of reindexing improvement. That kitchen table blog posts tend to be arranged by means of growing quality catalog and additionally disclose any pretty much cubic lattice symmetry. A fabulous lattice proportion is actually thought about so that you can end up sufficient in cases where it again includes some low top quality index along with a recommended unit-cell guidelines achieve certainly not violate your suitable figures through further as compared with 3.0000b0; for aspects together with 3% with cell phone axes.

So, only regarding all the keep going entrance, all of the associated with typically the lattice symmetries for all the stand happen to be acceptable; a suitable lattice type 11 tP is underlined. Lattice symmetries the fact that are usually certainly not accepted contain most body-centred lattices or simply the which really are centred about almost all faces; that they tend to be omitted via a table.

Table 1

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