Possible status messages - how to register

When a record falls to the Staging area, the status message of the submission will be listed in the "current status" field. A detailed message can also be seen on the Submission page, where the submission is opened.

Status messages:

InvalidLnbRef

This message appears when an LnbRef does not conform to any of the pre-defined formats specified in the registry system configuration files. To correct this issue, click on the invalid LnbRef that's displayed above the structure and enter a new LnbRef that matches one of the configured formats. Then click the [Register] button to register the structure.

LnbRefDuplicated

This message appears when the LnbRef of a submission is the same as the LnbRef of an already registered structure. To correct this issue, click on the submisison's LnbRef (displayed above the structure), and enter in a new LnbRef. Then click the Register button to register the structure.

UnknownCST

This message appears when the compound that is submitted for registration has a CST that is not present in the CST Dictionary. The compound can be a strcuture with ST or it can be a "no-structure" that has a CST. In order to register a compound with an Unknown CST you need to enable teh switch "Register with Unknown CST" that is found amoung the Registration options (gear sign next to the Register button), then click the Register button.

LotIdDuplicated

This message appears when the lot ID of a submission is the same as the lot ID of an already registered structure. Currently there is no way to correct this issue in the staging area. The registration of the compound should be restarted with a new, unique lot ID.

InvalidLotId

This message appears when the lot ID of a submission is an invalid value (for example, the lot ID is a negative integer). Currently there is no way to correct this issue in the staging area. The registration of the compound should be restarted with a new, valid lot ID.

UnBalancedCharge

This message appears when the net charge of the submitted compound is not balanced, i.e. the compound as a whole, all the components, including salts/solvates is not neutral. E.g. an acetate anion falls to the staging area with "UnBalancedCharge" error message and it can be registered successfully from there either if the chemical structure itself will be modified to a neutral form (acetic acid) or if a positively charged salt (from the salts and solvates table) will be added with the appropriate multiplicity (value of 1 in this particular case) to the structure. For multi-component compounds the rule is not that strict, since e.g. the (45-55% cyclopentanaminium 45-55% cyclopentane) mixture can be registered with 1x chloride ion and also with 2x chloride ion, as long for the positively charged structure side there exists a negatively charged salt/solvate fragment. The multiplicity and the component percentage are not taken into account.

PositivelyChargedStructure

Positively charged structures which can be deprotonated fall to staging with a "PositivelyChargedStructure" status and cannot be autoregistered. To register them the structure needs to be manually neutralized in the Submission page. For example, it is not possible to autoregister or manually register from Submission page hexan-1-aminium with 1x chloride ion. Just hexan-1-amine with or without 1xHCl can be registered. By default, quaternary ammonium or phosphonium ions, tertiary carbocations will not undergo this checker, but they can still fall to staging area because of UnBalancedCharge or a StructureCheckerError (caused by a checker specifically looking for these substructures).

SaltSplittingError

SaltSplittingError - Salt splitting found a salt/solvate fragment while also a salt/solvate info was submitted.
This message appears when a structure that has been submitted for autoregistration contains the same salt/solvate structure as a salt/solvate ragment as well as a separate salt/solvate entry. To correct this issue, click on the structure editor and delete the salt/solvate fragment from the structure. Optionally, you can then change the salt/solvate multiplicity in the salt/solvate panel on the right of the screen. Finally, click the [Register] button to register the structure.

Status: SaltSplittingError - Salt splitting identified all fragments as salts/solvates.

This message appears when all fragments of a structure can be identified as entries in the salt/solvate dictionary. In this case on the Submission page the structure will be present both on the structure area and also in the Salts and Solvates panel. If you would like to register a structure as a compound even though it is already present in the salt/solvate dictionary, you need to delete the salt/solvate from the Salts and Solvates panel and click the [Register] button. Otherwise you can draw or paste another structure (one that is not present in the salt/solvate dictionary) into the structure editor, optionally, you can then change the salt/solvate multiplicity in the Salts and Solvates panel on the right of the screen, then click the [Register] button to register the new structure.

UnknownSource

This message appears when the source field of the submitted structure is not recognized as one of the allowed values that have been specified in the registration system's configuration files. Currently, there is no way to correct this issue in the staging area, the submission has to be restarted with a proper source.

ParentTautomerMatch

This message appears when both of the following conditions are satisfied: 1) the "Register Tautomer Parent Matches" registration option is set to "false" for the submission's source; 2) the parent standardization of the submitted structure is a tautomer match to a parent of an already registered structure.

In all the parent tautomer match cases the user has to make a decision how to proceed with the actual registration. There are two different ways to resolve the issue: either accept or replace a matched parent structure; or register the structure as a unique parent.

If you want to accept or replace a matched parent (either a tautomer match, or any other available match), first ensure that the "Register Tautomer Parent Matches" switcher in the "Switches" panel is checked. Second, click the [Register] button to initiate the registration process. The match list will appear, showing the available matches (including at least one tautomer match). Select the match you want to accept or replace, and click either the [Accept] or [Replace] button, depending on your aim. For further details on the match actions please see the Match List section.

At this point there are two possibilities. The first possibility is that registration will proceed automatically, because the submitted structure and the already registered versions of the matched parent can be automatically reconciled. In this case the structure will be registered successfully, and the issue will be resolved.

The second possibility is that registration cannot automatically reconcile the submitted structure and the already registered versions of the matched parent. In this case, the version fix page will appear, and you will have to modify either the existing versions registered under the matched parent (in case of replacing a match), or you will have to modify the submitted structure (in case of accepting a match). For further details of the version correction please visit the Version Correction Page section.

If you want to register the structure with a unique parent, first ensure that the "Register Tautomer Parent Matches" switcher in the "Switches" panel is checked. Second, click the [Register] button to initiate the registration process. The match list will appear, showing the available matches. Click the [Register as unique] button. The registration process will proceed automatically from here, and the structure will be registered under a new parent.

Parent2DTautomerMatch

This message appears in cases that are completely analogous to the ones discussed above, during Parent Tautomer Match. The only difference is the type of the match (tautomer vs. 2D tautomer). Also, the ways of resolving this kind of issue are identical to the two ways of resolving the "Parent Tautomer Match" issue.

Parent2DMatch

This message appears in cases that are completely analogous to the ones discussed above, during Parent Tautomer Match. The only difference is the type of the match (tautomer vs. 2D). Also, the ways of resolving this kind of issue are identical to the two ways of resolving the "Parent Tautomer Match" issue.

OperationNotAllowed

OperationNotAllowed - Registering a new lot under a matching version is not allowed

This message appears when the submitted structure is already present in the registry in its exact (version) form, but the "Register new lots under matching versions" registration option is set to false. To resolve this issue, ensure that the "Register new lots under matching versions" registration option is selected in the "Switchers" panel, then click the [Register] button to register the structure.

OperationNotAllowed - Registering a new version under a matching parent is not allowed

This message appears when the submitted structure is already present in the registry in its parent standardized form, but the "Register New Versions Under Matching Parent" registration option is set to false. To resolve this issue, ensure that the "Register New Versions Under Matching Parent" registration option is selected in the "Switchers" panel, then click the [Register] button to register the structure.

InconsistentAmf

InconsistentAmf - Duplicate unknown mixture ranges exist

This message appears when the submitted structure is a mixture, and at least two of the components have the same unknown mixture range (such as X%). To correct this issue, ensure that at most one of the components has the specified unknown range, and choose either a known range or a different unknown range for the other components. (In case you choose a known range for any of the components, you will have to ensure that the sum of the lower bounds of the known ranges is at most 100%, and the sum of the upper bounds is at least 100%, unless there is at least one unknown range remaining.) Finally, click the [Register] button to register the structure.

ComponentDuplication

This message appears when the attempting to register a multi-component structure in which the same component appears multiple times. In order to resolve this issue, you can either delete the duplicate components, or modify them so that the structure is composed of unique components.
In case you delete a component but the structure still has at least two components, you will be required to modify the percentage (in case of formulations) or range (in case of mixtures) information for the remaining components to ensure that the percentages add up to 100% (in case of formulations) or, in case of mixtures, that the range lower bounds sum up to at most 100% and that the range upper bounds sum up to at least 100% (unless at least one unknown range is present). Once you have finished deleting or modifying the duplicate components, click the [Register] button to register the structure.

RestrictedMatch

This message appears when both of the following conditions are satisfied: 1) the "Register if matches are restricted" registration option is set to "false"; 2) the submitted structure has any kind of match to a registered structure which is restricted. If you want to submit this structure to the registry, first ensure that the "Register if matches are restricted" registration option is checked in the "Registration options" panel. Then, click the [Register] button to initiate the registration process. If a non-exact match exists for the structure you are attempting to register, the Suggestion list will appear and you will be allowed to either accept or register the structure under a unique new parent. In the accept case the single compound to be registered will inherit the restriction level of the already registered compound. More details about registrations involving restrictions can be found at the Restricted compounds section.

StructureCheckerError

StructureCheckerError- REGISTRAR_ALERT_n_positive: 1 substructure found

Quaternary phosphonium or tertiary carbocation salts can be autoregistered if the charge is balanced (see: UnBalancedCharge). But quaternary ammonium salts will fall to the Staging Area with "StructureCheckerError" having "REGISTRAR_ALERT_n_positive: 1 substructure found" as the detailed message. These structures can be registered from the Staging area if the "Perform Quality Checks" registration option is unselected.

StructureCheckerError - Multicomponent Checker: 2 multicomponents found

This message appears when both of the following conditions are satisfied: 1) the "Perform Quality Checks" registration option is set to "true"; 2) the submitted structure has more than one component. If you wish to submit the current structure to the registry with multiple components, ensure that the "Perform Quality Checks" registration option is unchecked in the "Switches" panel. Then, click the [Register] button to register the structure.

StructureCheckerError - Rare Element Checker: 1 rare element found

This message appears when both of the following conditions are satisfied: 1) the "Perform Quality Checks" registration option is set to "true"; 2) the submitted structure contains a rare element (e.g. Ar, Ru, Mo, In, Tl...). If you wish to submit the current structure to the registry with rare element, ensure that the "Perform Quality Checks" registration option is unchecked in the "Switches" panel. Then, click the [Register] button to register the structure.