GB2373981A - Structure factor determinations - Google Patents
Structure factor determinations Download PDFInfo
- Publication number
- GB2373981A GB2373981A GB0200722A GB0200722A GB2373981A GB 2373981 A GB2373981 A GB 2373981A GB 0200722 A GB0200722 A GB 0200722A GB 0200722 A GB0200722 A GB 0200722A GB 2373981 A GB2373981 A GB 2373981A
- Authority
- GB
- United Kingdom
- Prior art keywords
- phase
- structure factor
- probability distribution
- reciprocal lattice
- ambiguity
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
Classifications
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N23/00—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00
- G01N23/20—Investigating or analysing materials by the use of wave or particle radiation, e.g. X-rays or neutrons, not covered by groups G01N3/00 – G01N17/00, G01N21/00 or G01N22/00 by using diffraction of the radiation by the materials, e.g. for investigating crystal structure; by using scattering of the radiation by the materials, e.g. for investigating non-crystalline materials; by using reflection of the radiation by the materials
Landscapes
- Chemical & Material Sciences (AREA)
- Crystallography & Structural Chemistry (AREA)
- Physics & Mathematics (AREA)
- Health & Medical Sciences (AREA)
- Life Sciences & Earth Sciences (AREA)
- Analytical Chemistry (AREA)
- Biochemistry (AREA)
- General Health & Medical Sciences (AREA)
- General Physics & Mathematics (AREA)
- Immunology (AREA)
- Pathology (AREA)
- Analysing Materials By The Use Of Radiation (AREA)
Abstract
A method reduces the structure factor phase ambiguity corresponding to a selected reciprocal lattice vector. The method includes generating an original phase probability distribution corresponding to a selected structure factor phase of the selected reciprocal lattice vector. The original phase probability distribution includes a first structure factor phase ambiguity. The method further includes combining the original phase probability distribution with a plurality of phase probability distributions of a plurality of structure factor phases of other reciprocal lattice vectors using a phase equation or inequality. The method further includes producing a resultant phase probability distribution for the selected structure factor phase of the selected reciprocal lattice vector. The resultant phase probability distribution includes a second structure factor phase ambiguity which is smaller than the first structure factor phase ambiguity. In addition, a method uses linear prediction analysis to define a first structure factor component for a first reflection from x-ray crystallography data. The method includes expressing the first structure factor component as a first linear equation in which the first structure factor component is equal to a sum of a first plurality of terms.
Description
{12) UK Patent Application (19) GB 11, 2 373 981 (13) A (43) Date of
Printing by UK Office 02.10.2002 (21) Application No 0200722.7 (51) INTCL7 G01N 23/00 23/20
(22) Date of Filing 08.05.2001 (52) UK CL (Edition T) (30) Priority Data HER ROD (31) 60202834 (32) 08.05.2000 (33) US
(31) 60203123 (32) 08.05.2000 (56) Documents Cited by ISA None (86) International Application Data PCT/US2001/015003 En 08.05.2001 (58) Field of Search by ISA
NOT YET ADVISED
(87) International Publication Data (74) Agent and/or Address for Service D Young & Co (71) Applicant(s) 21 New Fetter Lane, LONDON, EC4A IDA, Accelrys Inc United Kingdom (Incorporated in USA - Delaware) 9685 Scranton Road, San Diego, California 92121, United States of America (72) Inventor(s) Zeliko Dzakula (54) Abstract Title Structure factor determinations (57) A method reduces the structure factor phase ambiguity corresponding to a selected reciprocal lattice vector. The method includes generating an original phase probability distribution corresponding to a selected structure factor phase of the selected reciprocal lattice vector. The original phase probability distribution includes a first structure factor phase ambiguity. The method further includes combining the original phase probability distribution with a plurality of phase probability distributions of a plurality of structure factor phases of other reciprocal lattice vectors using a phase equation or inequality. The method further includes producing a resultant phase probability distribution for the selected structure factor phase of the selected reciprocal lattice vector. The resultant phase probability distribution includes a second structure factor phase ambiguity which is smaller than the first structure factor phase ambiguity. In addition, a method uses linear prediction analysis to define a first structure factor component for a first reflection from x-ray crystallography data. The method includes expressing the first structure factor component as a first linear equation in which the first structure factor component is equal to a sum of a first plurality of terms.
rSO I! Generote on original phase probability di 60 1 1! 1
I | Combine the original phose arobobility distribution with o C) I plurality of phase probobillly distributions using o phase I W I equation or inequality I 1 _, 1
1 1 1 Produce o resultant phase probability distribution 1 1 L_ _I W
ED This print reflects a change of applicant effected after publication by WiPO but prior to entry into the national phase D
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| GB0404593A GB2395101B (en) | 2000-05-08 | 2001-05-08 | Structure factor determinations |
Applications Claiming Priority (3)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US20283400P | 2000-05-08 | 2000-05-08 | |
| US20312300P | 2000-05-08 | 2000-05-08 | |
| PCT/US2001/015003 WO2001086271A2 (en) | 2000-05-08 | 2001-05-08 | Structure factor determinations |
Publications (3)
| Publication Number | Publication Date |
|---|---|
| GB0200722D0 GB0200722D0 (en) | 2002-02-27 |
| GB2373981A true GB2373981A (en) | 2002-10-02 |
| GB2373981B GB2373981B (en) | 2004-05-05 |
Family
ID=26898065
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| GB0200722A Expired - Lifetime GB2373981B (en) | 2000-05-08 | 2001-05-08 | Structure factor determinations |
Country Status (2)
| Country | Link |
|---|---|
| GB (1) | GB2373981B (en) |
| WO (1) | WO2001086271A2 (en) |
Families Citing this family (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN107589139B (en) * | 2016-07-08 | 2019-11-12 | 深圳大学 | A kind of SAXS calculate in oriented system structure factor calculation method and system |
| CN110531394A (en) * | 2019-08-16 | 2019-12-03 | 桂林电子科技大学 | A kind of fuzziness fast resolution algorithm and device based on case theory and least square method |
Family Cites Families (1)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US5353236A (en) * | 1992-04-23 | 1994-10-04 | The Board Of Trustees Of The Leland Stanford University | High-resolution crystallographic modelling of a macromolecule |
-
2001
- 2001-05-08 WO PCT/US2001/015003 patent/WO2001086271A2/en unknown
- 2001-05-08 GB GB0200722A patent/GB2373981B/en not_active Expired - Lifetime
Also Published As
| Publication number | Publication date |
|---|---|
| WO2001086271A2 (en) | 2001-11-15 |
| WO2001086271A3 (en) | 2002-04-18 |
| GB0200722D0 (en) | 2002-02-27 |
| GB2373981B (en) | 2004-05-05 |
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Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| 732E | Amendments to the register in respect of changes of name or changes affecting rights (sect. 32/1977) |
Free format text: REGISTERED BETWEEN 20191114 AND 20191120 |
|
| PE20 | Patent expired after termination of 20 years |
Expiry date: 20210507 |