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ChirBase for ACD/Labs

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Index

Click on items for more information

Introduction

Basic concept of ChirBase

What is the ChirBase browser

What you need to get started?

The Query Assistant

Main Data Fields

The different sections available in ChirBase

Chiral separations

Chiral selector database

Chiralchrom Pool

Bibliography search

Data manager

Under Browse Mode

Viewing a separation summary

Viewing literature references

Viewing CSP information

Viewing separation conditions

Viewing a table of sample structures

Viewing separations in a table

Viewing the full separation data

Structure Searching

Structure Search Types

Building a structure query to retrieve exactly a given class of compounds

Searching Examples

Concepts and strategies

How to

Display all the database entries

Define a Search Domain

Save or Export a list

Merge, intersect, or subtract lists in the database

Find all the separations that are part of the current displayed reference

Revise a query

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

ChirBase Fields

SAMPLE

Sample Chemical Structure

Finds chiral separations that use the specified molecule as a solute.

You can use:

- Exact Match: Searches for molecules that match exactly the specified molecule.
- Substructure: Searches for molecules that contain one ore more structural fragments.
- Similarity: Searches for molecules that are structurally similar to the specified molecule. One needs to indicate the degree of similarity.

Sample Name

Searches for solute molecules that either match the specified name exactly, or contain the specified name within their name.

Sample chirality

Chirality on the solute may be center, axial, planar....

Sample molweight

Molecular weight of the injected solute

Sample Formula

Searches for sample that either correspond to the specified formula exactly, or contain the specified formula within their formula.

 

CHIRAL COLUMN (CSP)

CSP Chemical Structure

Finds separations where the specified molecule is used as a chiral selector

You can use:

- Exact Match: Searches for molecules that match exactly the specified molecule.
- Substructure: Searches for molecules that contain one ore more structural fragments.
- Similarity: Searches for molecules that are structurally similar to the specified molecule. You will need to indicate the degree of similarity.

CSP Name

Searches for CSP molecules that either match the specified name exactly, or contain the specified name within their chemical name.

CSP Trade name

Finds chiral separations that use a column that either match the specified trade name or contain the specified name within their trade name

CSP Supplier

The name of the manufacturer of the column

CSP Particle size

A value of all particle diameters for a given packing. Smallest particles usually provide a better column efficiency.

Type of column

Size, number of columns.
Can contain "Capillary" or "Micro" as keywords

 

CONDITIONS

Eluent Chemical Structure

Finds chiral separations that use in the mobile phase the specified molecule as either a solvent or a modifier

Detection

type of detector and wavelength value in nm

Method

Find specific applications: Low pressure chromatography, SFC, Ligand exchange, SMB...

Scale of separation

The scale of the separation, may be analytical or preparative

Mobile phase

Find the articles that have the specified keywords (usually one eluent component) in the description of mobile phase. Caution: some mobile phase components (as CH2CLCH2CL) may have different representations (please check the vocabulary list)

Solv/modifier (M)

Concentration in mol/l (as it is specified in the mobile phase) of a given eluent component. Don't forget to select a mobile phase component in the molecule box on the query form.

Solv/modifier (%)

Percentage of a given eluent component (as it is specified in the mobile phase). Don't forget to select a mobile phase component in the molecule box on the query form.

Temperature

Temperature of the column in °C (Celsius)

pH of mobile phase

when the mobile phase contains an aqueous buffer, variation of pH may help to control elution time.

Flow_rate

eluent flow rate expressed in ml/min

 

EXPERIMENTAL RESULTS

k1

Capacity factor of the first eluted enantiomer (less retained in the column). Capacity factor is the ratio of the reduced retention volume to the dead volume of the column: k1=V1-V0/V0, V1=retention volume, V0=Dead volume of the column.

k2

Capacity factor of the second eluted enantiomer (more retained in the column). Capacity factor is the ratio of the reduced retention volume to the dead volume of the column: k2=V2-V0/V0, V2=retention volume, V0=Dead volume of the column.

k2/k1

Enantioselectivity of the separation (alpha). It is the ratio of the capacity factors of the two eluted enantiomers (k2/k1). For a given mixture of enantiomers: if alpha=1, then separation is unsuccessful.

Resolution

Resolution of the separation. For a good separation, Resolution must be >= 1.00. When Res < 1, the enantiomers are overlapped.

Rt1

Enantioselectivity of the separation (alpha). It is the ratio of the capacity factors of the two eluted enantiomers (k2/k1). For a given mixture of enantiomers: if alpha=1, then separation is unsuccessful.

Rt2

Retention time of the more retained enantiomer, expressed in minute. As measured by the authors or found in a chromatogram.

First_eluted

Absolute configuration and/or optical sign of the first eluted enantiomer

Second_eluted

Absolute configuration and/or optical sign of the second eluted enantiome

 

REFERENCE

Authors

Find the separations that are in the papers published by a given author.

Journal

Find the separations that are published in a given journal or patent.

Page

Find the articles that have the specified page(s).

Volume

Find the articles that have the specified volume.

Year

Find the separations that are published a given year or period.

Keywords

Specify the keywords that may appear in the title or as a topic of the paper.

Reference number

ChirBase Internal identification value specifically assigned to each reference. This unique ID number allows to find all the separations reported in a given reference.

 

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