The kinetics of searching catalysts on STNext

© 2021 American Chemical Society. All rights reserved.© 2021 American Chemical Society. All rights reserved.

The kinetics of searching catalysts on STNext®

© 2021 American Chemical Society. All rights reserved.

- Introduction – Catalysis - Search by function- Simple concept based search using controlled vocabulary (HCAplus) and Manual Codes (DWPI)

- Search by structure - Indexing differences and search tips for coordination compounds

- Search by chemical name- Identification of less defined compounds (e.g. zeolites) used as catalyst support- Numeric property searching to identify further information on the characteristics of a catalyst

- Search by mechanism- Identifying suitable catalysts on the basis of the underlying reaction mechanism using Chemical

Fragmentation Codes (DWPI) and CASREACT®/HCAplus

Agenda


Introduction


-Catalysis is the process of increasing the rate of a chemical reaction, or by reducing the energy needed for a reaction to run by adding a substance known as a catalyst

-Catalysts are not consumed in the catalyzed reaction but can act repeatedly

-Often only very small amounts of catalyst are required

Catalysis – some general aspects


- Catalysis may be classified as:-Heterogeneous

- Heterogeneous catalysts act in a different phase than the reactants

- Most heterogeneous catalysts are solids that act on substrates in liquid or gaseous reaction mixture

- Heterogeneous catalysts are typically supported, i.e. the catalyst is dispersed on a second material that enhances the effectiveness by preventing agglomeration and sintering small catalyst particles as well as exposing more surface area (e.g. alumina, zeolites or various kinds of activated carbon)

-Homogeneous-Biocatalytic


The microporous molecular structure of the zeolite ZSM-5(https://en.wikipedia.org/wiki/Catalysis)

https://en.wikipedia.org/wiki/Catalysis




- Catalysis may be classified as:-Heterogeneous-Homogeneous

- Homogeneous catalysts function in the same phase as the reactants and are typically dissolved in a solvent with the substrates

- The term refers almost exclusively to catalysis by organometallic compounds

- Other systems used include organocatalysts(e.g. L-proline) as well as acid-base catalysis

-Biocatalytic


Representation of a generic rhodium catalyst used in hydroformylation reactions (https://en.wikipedia.org/wiki/Hydroformylation)


https://en.wikipedia.org/wiki/Hydroformylation



- Catalysis may be classified as:-Heterogeneous-Homogeneous-Biocatalytic

- Biocatalysts can be thought of as intermediate between homogeneous and heterogeneous catalysts as they share properties with both types

- Both isolated enzymes and enzymes still residing inside living cell (e.g. yeast) are employed for this task

- Example: Hydrolysis of acrylnitrile to acrylamide withnitrile hydratase


Structure of nitrile hydratase(https://en.wikipedia.org/wiki/Nitrile_hydratase)


https://en.wikipedia.org/wiki/Nitrile_hydratase



Search by function


Search ExampleSynthesis of biodiesel from vegetable oils

Task: Get an overview on the production of biodiesel from vegetable oils using heterogeneous or homogeneous catalysis

Background- vegetable oils are mixtures of triglycerides, tri-esters consisting of glycerol

bound to three fatty acid molecules of varying chain length- In general biodiesel is produced via transesterification with a low-weight

alcohol (e.g. methanol)

Search

Example of an unsaturated fat triglyceride. Left part: glycerol; right part, from top to bottom: palmitic acid, oleic acid, alpha-linolenic acid. (https://en.wikipedia.org/wiki/Triglyceride)

CAS• Specific triglyceride esters are indexed by CAS RN®

• General or variable alkyl lengths are indexed as derivatives of glycerol

• Indexed by Index Term Glycerides or Triglycerides; terms for various vegetable oils, like Castor Oil

Derwent™• Basic keyword search to identify suitable Manual Codes • Extend the search with Manual Codes• Identify common catalysts used in the transesterification

process


Concept based search (DERWENT) Identify suitable Manual codes for searching

=> FIL WPIX

=> S ((VEGETABLE OR PLANT)(2A)(OIL? OR FAT?))(S)(DIESEL OR BIODIESEL)(S) (TRANSESTERIF?)/TI

L1 77 ((VEGETABLE/BI,BIEX OR PLANT/BI,BIEX)(2A)(OIL?/BI,BIEX OR FAT?/BI,BIEX))(S)[...](S)(TRANSESTERIF?)/TI

=> D TI 1-2

L1 ANSWER 1 OF 77 WPIX COPYRIGHT 2021 CLARIVATE ANALYTICS on STN TI Producing biodiesel involves providing vegetable oil, metal

catalyst, and alcohol in reactor, phase transitioning alcohol to asupercritical alcohol, performing a transesterification reaction betweenvegetable oil and supercritical alcohol

L1 ANSWER 2 OF 77 WPIX COPYRIGHT 2021 CLARIVATE ANALYTICS on STN TI Obtaining biodiesel using fusel oil involves subjecting a mixture of

vegetable oil and ethyl alcohol to transesterification reaction inpresence of mixture of catalysts that includes heterophosphotungstic acidand niobium pentachloride

A simple keyword search and subsequent analysis of answer sets can help to identify Manual Codes assigned very often


Concept based search (DERWENT) => ANA L1 1- MC

L2 ANALYZE L1 1- MC : 110 TERMS

=> D L2 TOP 10

TERM # # OCC # DOC % DOC MC------ ------- ------ ------ ---------------

1 66 66 85.71 H06-B04A2 34 34 44.16 D10-B023 34 34 44.16 H06-P4 22 22 28.57 E10-G02E5 18 18 23.38 E11-H016 14 14 18.18 N07-E037 13 13 16.88 E10-G02D48 12 12 15.58 J04-E049 10 10 12.99 H09-F03

10 8 8 10.39 E11-F06

=> S (H06-B04A+NT AND D10-B02+NT AND N07-E03+NT)/MC

L3 152 (H06-B04A+NT AND D10-B02+NT AND N07-E03+NT)/MC

H06/MC GASEOUS AND LIQUID FUELSH06-B/MC LIQUID FUELS (UNCLASSIFIED)

H06-B04/MC DIESEL FUELSH06-B04A/MC BIODIESEL

D10/MC ANIMAL AND VEGETABLE OILSD10-B/MC FATTY ACIDS, CANDLES (UNCLASSIFIED)D10-B02/MC CHEMICAL MODIFICATION OF FATS, OILS, FATTY ACIDS

N07/MC CATALYST APPLICATIONS AND USESN07-E/MC ISOMERISATION AND EXCHANGE REACTIONS - GENERAL OR

UNCLASSIFIED

N07-E03/MC TRANSESTERIFICATION, ETHER/ACETAL EXCHANGE


Concept based search (DERWENT) Analyze the catalysts commonly used

=> ANA L3 1- DCR WITH “-C”

L4 ANALYZE L3 1- DCR WITH "-C" : 251 TERMS

=> D TOP 10

TERM # # OCC # DOC % DOC DCR------ ------- ------ ------ ---------------

1 29 29 20.14 104530-C (Potassium hydroxide)2 24 24 16.67 2-C (Sodium hydroxide)3 14 14 9.72 607-C (Calcium oxide)4 14 14 9.72 92-C (Aluminum oxide)5 11 11 7.64 107016-C (Silica)6 11 11 7.64 184613-C (Polymers substance descriptor)7 11 11 7.64 73-C (Sodium methanolate)8 10 10 6.94 157006-C (Zirconium oxide)9 10 10 6.94 7-C (Sulfuric acid)

10 9 9 6.25 686-C (Titanium dioxide)

In DWPI, DCR numbers are indexed directly with the corresponding roles. To specifically analyze the catalysts used, append WITH “-C” to the analyze command.

!


Concept based search (CAS) FILE 'HCAPLUS' ENTERED ON 25 APR 2021

L1 382903 S VEGETABLE OILS+OLD,NT,RT/CTL2 59924 S BIODIESEL FUEL+BT1/CTL3 31320 S TRANSESTERIFICATION/CWL4 4935 S L1 AND L2 AND L3L5 3121 S L4 AND CAT/RL

FILE 'REGISTRY' ENTERED ON 25 APR 2021L6 TRANSFER L5 1- RN : 3974 TERMSL7 3974 SEA L6

FILE 'HCAPLUS' ENTERED ON 25 APR 2021L8 3006 S L7/CAT AND L5L9 ANALYZE L8 1- RN HIT : 1895 TERMS

FILE 'REGISTRY' ENTERED ON 25 APR 2021L10 1895 SEA L9

First transfer all CAS RNs over to Registry; Search the retrieved list with the /CAT role in HCAPLUS and then transfer only the HIT CAS RNs to Registry to get the list of commonly used catalysts in the answer set

Searched Transesterification in /CW, Controlled Word to include ‘Transesterification Catalyst’ and ‘Enzymic Transesterification’

!

!


Concept based search (CAS) => D L11L11 ANALYZE L8 1- RN HIT : 1895 TERMS

TERM # # OCC # DOC % DOC RN------ ------- ------ ------ ---------------

1 686 686 22.82 1310-58-3 (Potassium hydroxide)2 554 554 18.43 1310-73-2 (Sodium hydroxide)3 354 353 11.74 1305-78-8 (Calcium oxide)4 326 322 10.71 9001-62-1 (Triacylglycerol lipase)5 252 252 8.38 7664-93-9 (Sulfuric acid)6 246 246 8.18 1344-28-1 (Aluminum oxide)7 184 184 6.12 124-41-4 (Silica)8 186 181 6.02 7631-86-9 (Sodium methanolate)9 180 180 5.99 1309-48-4 (Magnesium oxide)10 128 128 4.26 1314-23-4 (Zirconium oxide)


Search by structure


Structure searchable databases- CAS REGISTRY® contains specific structures and is linked to

CAplusSM

- MARPAT® covers the Markush chemical compounds indexed from basic patents in CAplus

- Derwent Chemistry Resource (DCR) covers the specific chemical structures indexed in DWPI bibliographic patent records

- Derwent Markush Resource (DWPIM) covers the Markushchemical compounds indexed from basic patents in DWPI

- ReaxysFileSub contains the specific structure information indexed in ReaxysFileBib


Search ExampleCatalytic applications for HKUST-1

Task: Search for patents using HKUST-1 derived metal-organic frameworks in catalysis

Background- similar to zeolites, metal-organic frameworks (MOFs) are highly attractive for heterogeneous catalysis as they have a high surface

area, tuneable porosity, diversity in metal and functional groups- in contrast to zeolites, MOFs exhibit more diverse coordination geometries, polytopic linkers, ancillary ligands as well as the

possibility to incorporate delicate functionalities during the synthesis enabling a broader scope of possible applications- Most often metals in the MOF structure, functional linkers or entrapped active noble metals can act as catalytic site

SearchCAS• Structure search for HKUST 1 MOFs in Registry• Search CAplus and CASREACT with the CAT role • Search MARPAT with a modified structure query• Bring the search results together

Derwent• Structure search for HKUST-1 derived MOFs in DCR and

DWPIM• Refine structure search with roles • Analyze Manual codes to identify possible catalytic

applications


Indexing rules vary between filesCAS REGISTRY (RN 222404-02-6) MARPAT (AN 166:96821)

G1 = H / F / Cl / Br / I / … / NH2 / CO2H / G7 = R <"metal"> / (Specifically claimed: Li / Na / Rb /… /Fe / Ru / Os / Co / Ni / Pd / Pt / Cu / Au / Zn / Al / …

Patent location: claim 18Note: complex with G7

DCR (DCR-960638) DWPIM (AN 2025-18901) Framework structure of desolvated HKUST-1. The spheres represent two different types of pores within the framework structure. Blue: metal, red: oxygen, black: carbon. (https://en.wikipedia.org/wiki/HKUST-1)

https://en.wikipedia.org/wiki/HKUST-1


Structures to be searched

L2: DCRL1: REGISTRY L3: MARPAT, DWPIM

1) Search ligand structure2) Refine with Lxx and Cu/ELS


HKUST-1 based catalysts (DERWENT)=> FIL DWPIM

=> S L3 SSS FUL

L4 581 SEA SSS FUL L3

=> FIL WPIX

=> S L2 SSS FUL

L5 232 SEA SSS FUL L2

=> S L5 AND CU/ELS

L6 16 L5 AND CU/ELS

DWPIM DCRQuery structure (L3):

Query structure (L2):


HKUST-1 based catalysts (DERWENT)Refine to catalytic applications and merge answer sets

=> S L4(T)(C OR RGT)/MCN

L7 57 L2(T)(C OR RGT)/MCN

=> S L6/DCR(T)(C OR RGT)/DCR

L8 28 L6/DCR(T)(C OR RGT)/DCR

=> S L7 OR L8

L9 82 L7 OR L8

REAGENT Applied to reaction components apart from starting materials e.g. catalysts, purifying agents (1987-date)

CATALYST (1987-date)

Use the (T)-proximity operator to link Derwent role indicators with the corresponding DCR or MCN numbers

!

For historic reasons, two role systems are available in DWPI and should be used both to complement each other (single letter DCN roles, 2-3 letter DCR roles)


HKUST-1 based catalysts (DERWENT)Identify catalytic applications

=> ANA L9 MC WITH "N07"

L10 ANALYZE L11 1- MC WITH "N07" : 40 TERMS

=> D TOP 10

TERM # # OCC # DOC % DOC MC------ ------- ------ ------ ---------------

1 12 12 14.63 N07-C032 7 7 8.54 N07-C013 7 7 8.54 N07-L01C4 7 7 8.54 N07-L02C5 6 6 7.32 N07-D036 6 6 7.32 N07-F077 5 5 6.10 N07-D078 5 5 6.10 N07-F089 5 5 6.10 N07-K01

10 5 5 6.10 N07-L02D

Catalyst applications can be identified analysing the Manual codes of subsection N07 - Catalyst applications and uses

!

N07/MC CATALYST APPLICATIONS AND USESN07-C/MC OXIDATION, DEHYDROGENATION – GENERAL OR UNCLASSIFIED

N07-C01/MC OXIDATION WITH O2, AIRN07-C02/MC DEHYDROGENATION OF C-C BONDSN07-C03/MC OTHER OXIDATION, DEHYDROGENATION PROCESS


HKUST-1 based catalysts (CAS)

FILE 'REGISTRY'L24 STRUCTURE UPLOADEDL25 175 S L24 SSS FUL

FILE 'CAPLUS'L26 440 S L25/CAT

FILE 'CASREACT'L27 144 S L25/CAT

FILE 'CAPLUS' ENTEREDL28 452 S L26 OR L27

FILE 'MARPAT' ENTEREDL29 STRUCTURE UPLOADEDL30 701 S L29 SSS FUL

FILE 'CAPLUS' ENTEREDL31 1153 S L28 OR L30


Unique results from each file


Analyze the Controlled Terms with the term “cataly” to find the common uses=> ANA CT WITH "CATALY"

L32 ANALYZE L31 1- CT WITH "CATALY" : 146 TERMS

=> DTERM # # OCC # DOC % DOC CT------ ------- ------ ------ ---------------

1 111 111 9.59 OXIDATION CATALYSTS2 52 51 4.40 CATALYSTS3 27 27 2.33 HYDROGENATION CATALYSTS4 27 27 2.33 PHOTOCATALYSTS5 23 23 1.99 CATALYST SUPPORTS6 20 20 1.73 CATALYSIS7 18 18 1.55 HETEROGENEOUS CATALYSTS8 18 18 1.55 NANOCATALYSTS9 15 15 1.30 POLYMERIZATION CATALYSTS10 15 14 1.21 ELECTROCHEMICAL REACTION CATALYSTS11 14 14 1.21 EPOXIDATION CATALYSTS


Search by chemical name


Search ExampleZSM-5 as solid catalyst support

Task: Search for US patents claiming the conversion of alcohols to hydrocarbons using ZSM-5 as catalyst support

Background- ZSM-5 has the chemical formula NanAlnSi96–nO192·16H2O (0<n<27) and was

patented by Mobil Oil Company in 1975- ZSM-5 itself can be utilized for acid-catalysed reactions such as hydrocarbon

isomerization due to its high acidity being proportional to the Al content- ZSM-5 has also been widely used as a support material for catalysis, e.g. if

copper is deposited on the zeolite, ethanol can be oxidized to acetaldehyde

SearchThe structure of ZSM-5 zeolite. (https://en.wikipedia.org/wiki/ZSM-5)

USPATFULL• Crossover results from HCAplus• Refine search with numeric properties such as metal

content and pore size

CAS• Verify generic substance registration in Registry• Search ENTE field for tradename-based records• Explore the CA Lexicon and link to CAT Role; refine by linked

terms or patent classification terms


Not well structured substances in CAS REGISTRY

RN 308081-08-5 REGISTRY ** Use of this CAS Registry Number alone as a search term in other STN files may

result in incomplete search results. For additional information, enter HELPRN* at an online arrow prompt (=>).

ED Entered STN: 12 Dec 2000CN Zeolite ZSM-5 (CA INDEX NAME)OTHER CA INDEX NAMES:CN Zeolites, ZSM 5OTHER NAMES:CN 860NHACN AB 97CN AF 5 (catalyst)CN CBV 1502...CN Zeolite Socony Mobil 5CN ZRP 5CN ZSM-5 zeolitesMF UnspecifiedCI MAN, CTSSR CALC STN Files: CASFORMULTNS, CHEMCATS, CHEMLIST

*** STRUCTURE DIAGRAM IS NOT AVAILABLE ***

CAS Registry Numbers appended with an asterisk (*) represent substances of unknown or variable composition, complex reaction products, or biological substances that do not meet the criteria for CA indexing. These substances generally have been registered for regulatory agencies only and receive a CA Index Name.

For CAplus use the CA Index Name in Registry as the starting point in the CA Lexicon. Crossing over the names will result in a loss in precision and the lack to combine the search result with a Role.

!


Tradename-defined substances in CAS REGISTRY

=> S ZSM-5/ENTE

L3 15 ZSM-5/ENTE((ZSM(W)5)/ENTE)

=> D IDE 1

L3 ANSWER 1 OF 15 REGISTRY COPYRIGHT 2021 ACS on STN RN 2181745-97-9 REGISTRYED Entered STN: 28 Feb 2018CN MGA-G (CA INDEX NAME)ENTE A Fe/Ca-containing ZSM-5 supported rearrangement catalyst (Sinopec

Research Institute, China)MF UnspecifiedCI MANSR CALC STN Files: CA, CAPLUS

*** STRUCTURE DIAGRAM IS NOT AVAILABLE ***

2 REFERENCES IN FILE CA (1907 TO DATE)4 REFERENCES IN FILE CAPLUS (1907 TO DATE)

Compounds defined by a tradename may be found by searching the Editor Notes field /ENTE in Registry

!


Searching unstructured substances in CAplus

=> FIL HCAPLUS

Explore the CAS Lexicon for suitable indexing terms

=> E ZEOLITE ZSM-5+NT/CT

E1 23817 --> Zeolite ZSM-5/CTNOTE MFI-type high-silica pentasil zeolites (Zeolite Socony

Mobil-5) widely used as catalysts in industry.E2 41 NT1 Cation-exchanged ZSM-5 zeolites/CTE3 32 NT1 Dealuminated ZSM-5 zeolites/CT...E9 100 NT1 Zeolite CoZSM-5/CTE10 23 NT1 Zeolite CrZSM-5/CTE11 23 NT1 Zeolite CsZSM-5/CTE12 1045 NT1 Zeolite CuZSM-5/CTE288 UF EX 122/CTE291 UF HSZ 820/CTE292 UF HSZ 822HOA/CTE312 UF Silton MT 400/CT...********** END **********

The CAS Lexicon contains various suitable controlled terms to be searched in HCAplusincluding transition metal deposited ZSM-5 zeolites.


Searching unstructured substances in CAplus

=> S ZEOLITE ZSM-5+NT,OLD/CT(L)CAT/RL OR L3/CAT

30384 ZEOLITE ZSM-5+NT,OLD/CT(L)CAT/RL13 L3/CAT

L4 30391 ZEOLITE ZSM-5+NT,OLD/CT(L)CAT/RL OR L3/CAT

=> S L4 (L) SUPPORT?

L5 2257 L4 (L) SUPPORT?

Refine search to a specific application (here: Hydrocarbon production from alcohols)

=> S L4 AND (C07C0001-20+NT OR C10G0003-00)/IPC,CPC

L6 1944 L4 AND (C07C0001-20+NT OR C10G0003-00)/IPC,CPC

Advantage of using controlled vocabulary for searching ZSM-5 instead of using the chemical names extracted from REGISTRY is the facile combination with appropriate CAS Roles.

C07C0001-20 Preparation of hydrocarbons starting from organic compounds containing only oxygen atoms as hetero atoms

C10G0003-00 Production of liquid hydrocarbon mixtures from oxygen-containing organic materials, e.g. fatty oils, fatty


Numeric Property Search: Retrieve details around pore size, etc.

Cross-over results from HCAplus into a database supporting the NPS feature

=> FIL USPATFULL

=> TRA L6 1- PN WITH "US"

L7 TRANSFER L6 1- PN WITH "US" : 1153 TERMSL8 870 L7ALL TERMS IN L7 RETRIEVED.

Search for patents describing ZSM-5 zeolites with a transition metal content of 1-5% and a maxium pore size of less then 2 micrometre

=> S L8 AND (COPPER OR NICKEL OR CHROME OR COBALT OR CU OR NI OR CR OR CO)(10A) 1-5/PER AND PORE SIZE(5A)LEN=<2 MICROMETRE

L9 38 L8 AND (COPPER OR NICKEL OR CHROME OR COBALT OR CU OR NI OR CR OR CO)(10A)1 PERCENT - 5 PERCENT /PER AND PORE SIZE(5A)LEN=<2 MICROMETRE

The Numeric Property Search (NPS) feature enables to search for 59 chemical and physical properties (e.g. percentage, temperature, dosage) with more than 20,000 unit variants in English language text fields, e.g. TI, AB, DETD, CLM

Link the property value to be searched with concept terms using suitable textual proximity operators, e.g. (S) or (10A)

!


Numeric Property Search: Retrieve details around pore size, etc.

=> D BIB AB KWIC

L9 ANSWER X OF 37 USPATFULL on STN TI ZEOLITIC CATALYTIC CONVERSION OF ALCOHOLS TO HYDROCARBONSPA UT-Battelle, LLC, Oak Ridge, TN, UNITED STATES (U.S. corporation)PI US 20180187091 A1 20180705 ...AB A method for converting an alcohol to a hydrocarbon, the method

comprising contacting said alcohol with a metal-loaded zeolite catalystat a temperature of at least 100° C. and up to 550° C.,...

DETD The zeolite can be microporous (i.e., pore size of less than 2μm), mesoporous (i.e., pore size within 2-50 μm, orsub-range therein), or a combination thereof. In several embodiments,the zeolite material is completely or substantially microporous. By. ..

DETD . . . filtrate. The product is then calcined in air at about500° C. (2° C./min) for about two hours. The resultingCu—Fe-ZSM-5 catalyst typically contains about 2.4% Cu and0.3% Fe. Numerous other metals can be loaded into the zeolite by similarmeans to produce a variety of. .


Search by mechanism


Search ExampleBiocatalytic production of amides from nitriles

Task: Search for general information on the biocatalytic production of amides from nitriles using a mechanism-based approach

Background- Biocatalysts (nitrile hydratases, NHases) are commonly applied in the

industrial production of acrylamide from acrylnitrile on a scale of 600,000 tons per annum

- NHases are also used in wastewater treatment to remove nitriles

Search

From Ramesh N. Patel, Green Biocatalysis, Wiley, 2016)

CAS• Functional group search in CASREACT• Sequence nomenclature search in REGISTRY• Substance Class search in CAplus

Derwent• Reaction mechanism based search using fragmentation

codes• Focus search with Manual Codes (or other patent

classifications)• Retrieve the sequences of the applied biocatalyst


- In addition, non-structural codes are applied to describe how it fits to the invention- Refine structure searches with non-structural information like properties, pharmacological activities of a compound- Codes can also be used to describe a chemical process/reaction mechanism

DWPI Chemical Fragmentation CodesA short intro

Aromatic thioether (H594)Two aromatic rings linked via S (M122 & M142)

Two aromatic halogens (H642) Which are Fluorine (H601)

Napthalene(G221)

Benzene(G111)

- Alphanumeric codes to describe a chemical structure in terms of the fragments present and how they are connected- Both generic and specific compounds are covered- Only comprehensive source of Markush structure

indexing on STN from 1963–1977- Specific substances from patents (pre-DCR)- Often provide a simple solution for very broad search queries, e.g. a pyridine ring (F431)


What does a code mean?1 CPI Fragmentation Codes Chart 2 CPI Fragmentation Codes Manual

https://www.stn-international.com/sites/default/files/stn_training_center_document/User%20Documentation/Derwent%20CPI%20General%20Chemical%20Code.pdfhttps://clarivate.com/derwent/wp-content/uploads/sites/3/2020/10/CPI-User-Guide.pdf

https://www.stn-international.com/sites/default/files/stn_training_center_document/User%20Documentation/Derwent%20CPI%20General%20Chemical%20Code.pdf

https://clarivate.com/derwent/wp-content/uploads/sites/3/2020/10/CPI-User-Guide.pdf


Searching chemical reactions – Part N - Part N codes refer to chemical reactions, processes, and apparatuses claimed to be novel

- reaction processes

- bonds broken and formed

- auxiliary compounds such as solvents and catalysts

- and reaction conditions (temperature, pressure)

- To be coded in Part N, a chemical process must be claimed and must be an important feature of the invention

- Most Part N codes are only searchable from 1981 forward

- All relevant process codes are assigned to a reaction, i.a. in a multi-stage reaction, all- steps in the process which lead to isolated products are coded, except tautomerism

- all relevant codes are overcoded in one Code Subfield (i.e. the product) unless the intermediates are also coded


Identifying codes for searching- Bonds broken are bonds present in a starting material that are changed to yield new

bonds in the product

- Bonds formed are bonds that are present in a product that were not present in the starting materials or auxiliaries

Indexed as: N235 "C≡N broken"

N343 "C=O formed"N361 "H-N formed"; N309 "Poly, bonds formed"

Additional concepts: N130-N137 Fermentation; culture


Searching reaction mechanisms in DWPI=> FIL WPIX

=> S (N13#(P)N235(P)N309(P)N343(P)N361)/M0,M2,M3,M4

L2 96 (N13#(P)N235(P)N309(P)N343(P)N361)/M2,M3,M4

Fragmentation codes describing a single substance are grouped into paragraphs and can be linked with (P)-proximity

!

Chemical fragmentation codes can be searched in various chemical code search fields to limit the search to certain subsets of the database:/MALL (M0-M6)/M0 (Pharma/agro till 1970)/M1 (Natural products and polymers from 1970)/M2 (Pharma/agro from 1970)/M3 (Other chemicals from 1970)/M4 (Dyes and Pigments from 1970)/M5 (Steroids from 1963)/M6 (Galenicals/Forumlations from 1976)

Search M0 and M2-M4 to not miss a relevant patent just because it’s category is other than expected

!


Searching reaction mechanisms in DWPI=> D BIB HITCMC

L1 ANSWER X OF 96 WPIX COPYRIGHT 2021 CLARIVATE ANALYTICS on STN AN 2005-050532 [200506] WPIX Full-textTI Process for maintaining or improving the activity of nitrile hydratase and

for the production of amides from nitriles IN FUKADA I; FUKUDA I; FUKUDA T; SUEHIRO M; UEHARA YPA (MITA-C) MITSUI CHEM INCPIA FR 2855528 A1 20041203 (200506)* FR 27[0] CMC UPB 20050512CMC UPB 20060121

M3 *01* H7 H714 H721 J0 J011 J3 J371 M210 M212 M262 M281 M320 M416 M720N136 N235 N309 N343 N361 N411 N421 N422 N425 N511N512 N513 Q110 Q233 R023 R024 M905 M904 M910DCN: R00444-K R00444-P DCR: 8781-K 8781-P 8781-U

M3 *02* H7 H721 J0 J011 J3 J371 M210 M213 M232 M262 M281 M320 M416 M720N136 N235 N309 N343 N361 N411 N421 N422 N425 N511N512 N513 Q110 Q233 R023 R024 M905 M904 M910DCN: R00459-K R00459-P

...M3 *04* H714 H721 J0 J011 J3 J371 M210 M211 M212 M213 M214 M215 M216

M220 M221 M222 M223 M224 M225 M226 M231 M232 M233 M262 M281 M320M416 M620 M720 N136 N235 N309 N343 N361 N411 N421 N422N425 N511 N512 N513 Q110 Q233 R023 R024 M905 M904MCN: 0145-98701-K 0145-98701-P

Chemical codes can be displayed within the Chemical Code field (/CMC). Hit codes can be displayed with HITCMC.

If available, the corresponding DCR, DCN or MCN number are displayed enabling the identification of the coded structure in DCR or DWPIM.

Each paragraph represents a single indexed compound.

DWPIM: AN 0145-98701


Retrieving the sequences in DGENE=> FIL DGENE

=> TRA L1 1- AN /OS

L2 TRANSFER L1 1- AN : 96 TERMSL3 144 L2/OSL4 QUE TERMS FROM L2/OS WITH NO HITS: 81 TERMS

Use the TRANSFER command to identify the sequences indexed in DGENE from the patents retrieved in DWPI searching the chemical codes

!

If the setting SET AUDIT ON is enabled, a separate L number (here: L4) is created for records not retrieved in DGENE. These records use whole cell catalysts instead of isolated enzymes. Consequently, no sequence information is available in DGENE.

Note: Each record represents an individual sequence !


Use the Patent Family Manager to display the results

1

2

3

4

The first record of each family will be displayed in the defined format.

Optional: Choose different display formatfor other family members, e.g.OS SQIDE



=> FSORT L3

L5 144 FSO L3

15 Multi-record Families Answers 1-144Family 1 Answers 1-2Family 2 Answers 3-4Family 3 Answers 5-30...Family 11 Answers 106-113Family 12 Answers 114-117Family 13 Answers 118-126Family 14 Answers 127-135Family 15 Answers 136-144

0 Individual Records 0 Non-patent Records

The Patent Family Manager starts automatically with an FSORT, which means all sequence records will be sorted according to patent families.

The user does not have to type in these commands!

The 144 sequences retrieved can be grouped into 15 patent families.



=> DIS L5 PFAM=12 1 BIB SQIDE

L5 ANSWER 114 OF 144 DGENE COPYRIGHT 2021 CLARIVATE ANALYTICS on STN FAMILY 12

AN AAW01617 Protein DGENE Full-textTI Recombinant nitrile hydratase and related DNA - useful in industrial

prodn. of amide(s) from nitrile(s)PA (MITK) MITSUI TOATSU CHEM INC.PI JP 08266277 A 19961015 9PSL Claim 1; Page 7DT PatentOS 1996-512665 [51]DESC Nitrile hydratase beta subunit.AA 20 A; 17 R; 4 N; 17 D; 0 B; 0 C; 10 Q; 14 E; 0 Z; 19 G; 13 H; 9 I;

15 L; 6 K; 3 M; 11 F; 7 P; 8 S; 9 T; 3 W; 9 Y; 26 V; 0 OthersSQL 220SEQ

1 mdgfhdlggf qgfgkvshri nslsykqvfk qdwehlaysl mfigvdhlnk51 fsvdeirhav eridvrqhvg teyyeryvia tatllvetgv itqaeldeal

101 gshfklanpa haqgraaitg rapfevgdrv ivrdeyvagh vrmpayvrgk151 qgvvlhrtte qwpfpdaigh gdqnaahqpt yhvefrvrdl wgdaaddglv201 vvdlfesyld rvesprvvra

The first record of each family will be automatically displayed. This record (answer 1) is from Family 12 containing 4 sequence records.

Optional: Extend the search by searching the term nitrile hydratase in DGENE to retrieve references where no reaction mechanism has been mentioned in the patent.

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Additional options to complement thesearch using CAS databases1. Functional group search in CASREACT

Sequence nomenclature search in REGISTRY

Substance Class search in CAplus

1FILE 'CASREACT' ENTERED

L1 21503 S NITRILE/FG.RXN(S)AMIDE/FG.FORML2 446 S L1(L)(BIOTRANSFORM? OR ENZYM? OR HYDRATASE)/NTE

2FILE 'REGISTRY' ENTERED

L4 934 S NITRILE(S)HYDRATASEL5 930 S L4 AND SEQUENCE/FSL6 1269 SEQLINK EXACT L5

3FILE 'CAPLUS' ENTERED

L8 1069 S NITRILES/CW(L)RACT/RL AND AMIDES/CW(L)PREP/RLL9 121 S L8 AND (BIOTRANSFORM? OR ENZYM? OR BIOCATALY? OR L4)L10 512 L9 OR L2


Unique results from CASREACT


Unique results from CAplusAN 2006:440167 CAPLUS Full-textTI Nitrile hydratase and amidase from Comamonas testoteroni and methods for

hydrating nitriles to amidesPI WO 2006049618 A1 20060511IT Amides

RL: BMF (Bioindustrial manufacture); BPN (Biosynthetic preparation); BIOL(Biological study); PREP (Preparation)

(nitrile hydratase and amidase from Comamonas testoteroni and methodsfor hydrating nitriles to amides)

IT NitrilesRL: RCT (Reactant); RACT (Reactant or reagent)

(nitrile hydratase and amidase from Comamonas testoteroni and methodsfor hydrating nitriles to amides)

IT 886243-10-3P 886243-11-4PRL: BPN (Biosynthetic preparation); CAT (Catalyst use); PRP(Properties); BIOL (Biological study); PREP (Preparation); USES (Uses)

(amino acid sequence; nitrile hydratase and amidase from Comamonastestoteroni and methods for hydrating nitriles to amides)

RN 886243-11-4 CAPLUSCN Hydratase, nitrile (Comamonas testosteroni strain 5-MGAM-4D clone pKP57

subunit β) (9CI) (CA INDEX NAME)SEQ 1 MNGIHDTGGA HGYGPVYREP NEPVFRYDWE KTVMSLFPAL FANGNFNLDE

51 FRHGIERMNP IDYLKGTYYE HWIHSIETLL VEKGVLTATE LATGKASGKT101 ATPVLTPAIV DGLLSTGASA AREEGARARF AVGDKVRVLN KNPVGHTRMP151 RYTRGKVGTV VIDHGVFVTP DTAAHGKGEH PQHVYTVSFT SVELWGQDAS201 SPKDTIRVDL WDDYLEPA


Summary- STNext supports various types of catalysts searching depending on the scope

of the search- Concept based search using value-add controlled vocabulary and classifications- Structure searching- Chemical name searching- Searching reaction mechanisms

- When searching organometallic compounds be aware of indexing differences across the structure searchable files on STNext- Build your structure queries accordingly- Use SAMple structure search and D SCAN to quickly test your structure query

- Numeric property searching might help to tailor your search according to catalyst characteristics (pore size, metal content, …)


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The kinetics of searching catalysts on STNext

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