PROC-NAME: CHEMS01 Type_1

PURPOSE: To check that the _chemical_formula_sum is properly constructed. i.e. C H followed by alphabetic.

PROCEDURE:

Read the _chemical_formula_sum and check that the formula is in the order, carbon count, hydrogen count followed by the other elements in alphabetic order.

IF _chemical_formula_sum contains an invalid character then issue ALERT B

? ? ? ? "Alert B The sum formula contains an invalid character."

IF _chemical_formula_sum contains more than one moiety then issue ALERT A

? ? ? ? "Alert A The sum formula contains more than one moiety."

IF _chemical_formula_sum contains an invalid element symbol then issue ALERT A

? ? ? ? "Alert A The sum formula contains an invalid element symbol."

IF _chemical_formula_sum contains elements in the wrong order then issue ALERT B

? ? ? ? "Alert B The sum formula contains elements in the wrong order.

Sequence must be C, H, then alphabetical for organics or metal-organics."

OR

? ? ? ? "Alert B The sum formula contains elements in the wrong order. Sequence must alphabetical for inorganics."

? ? ? ? The _chemical_formula_sum must contain just one sequence of elements (i.e. not separated into moieties) in the order C, H, then alphabetical. Do not use any special formatting characters, such as subscripts (e.g. C10 H20 is correct, C~10~ H~20~ is not). There is no space between an element and its count, but there is a space before the next element. Enclose the string in quotes.

? ? ? ? Example:

? ? ? ? _chemical_formula_sum??? 'C18 H19 N7 O8 S'

(http://journals.iucr.org/services/cif/checking/CHEMS_01.html)

目的: 檢查分子式總和(_chemical_formula_sum)格式是否正確，例如C H是否按字母順序排列

讀取_chemical_formula_sum并檢查其順序、碳計(jì)數(shù)、氫計(jì)數(shù)以及其他元素是否按字母順序排列。

若_chemical_formula_sum包含無效字符，則發(fā)布B類警告："Alert B The sum formula contains an invalid character."

若_chemical_formula_sum包含不止一個部分，則發(fā)布A類警告："Alert A The sum formula contains more than one moiety."

若_chemical_formula_sum包含無效元素符號，則發(fā)布A類警告："Alert A The sum formula contains an invalid element symbol."

若_chemical_formula_sum中有元素排列順序錯誤，則發(fā)布B類警告："Alert B The sum formula contains elements in the wrong order. Sequence must be C, H, then alphabetical for organics or metal-organics."或者"Alert B The sum formula contains elements in the wrong order. Sequence must alphabetical for inorganics."

? ? ? ? 分子式總和(_chemical_formula_sum)必須只包含一個連續(xù)(例入不被分成多個部分)的順序?yàn)镃、H然后按字母順序排列的一系列元素。不要使用任何特殊的格式化符號，例如下標(biāo)(如C10 H20為正確格式；C~10~ H~20~為錯誤格式)。元素與其計(jì)數(shù)之間沒有空格，但在下一個元素之前有一個空格。用引號將字符串括起來。

? ? ? ? 例如：

? ? ? ? _chemical_formula_sum??? 'C18 H19 N7 O8 S'

例：CHEMS01_ALERT_1_B The sum formula contains elements in the wrong order.

??????????? H precedes Cd

??????????? Sequence must be alphabetical for inorganic structures.

警告原因：化學(xué)式中元素排列順序不正確。

解決策略：無機(jī)物通常是按照字母表順序排列的，有機(jī)物/金屬有機(jī)配合物的順序是：C，H，然后按字母順序排列。