识别物质的存在

Identifying presence of substances

Abstract

一种用于识别样品中的至少一种掺杂物物质的存在的方法。该方法包括:接收一组样品光谱数据、一组参考光谱数据、多组验证光谱数据以及所述至少一种掺杂物物质的一组掺杂物物质光谱数据,每组验证光谱数据用于一个相应的验证实例。从这些光谱数据,确定代表将在样品光谱数据和参考光谱数据之间执行最小二乘法拟合过程之后剩余的残数的残数数据,并且确定代表将在样品光谱数据、参考光谱数据和掺杂物物质光谱数据之间执行最小二乘法拟合过程之后剩余的残数的修改的样品残数数据。对于每个验证实例,还确定对应的两个残数数据组。该方法然后包括在样品残数数据、修改的样品残数数据、验证残数数据以及修改的验证残数数据之中执行至少一个比较;以及根据所述至少一个比较来确定在所述样品中所述至少一种掺杂物物质的存在的可能性值;以及输出所述可能性值。
A method for identifying the presence of at least one adulterant substance in a sample. The method comprises receiving sets of sample spectral data, reference spectral data, validation spectral data each set for a respective validation example, and adulterant substance spectral data for said at least one adulterant substance. From these residue data which is representative of a residue which would remain after performing a least squares fitting process between the sample spectral data and the reference spectral data is determined and modified sample residue data which is representative of a residue which would remain after performing a least squares fitting process between the sample spectral data, the reference spectral data and the adulterant substance spectral data is determined. The corresponding two residue data sets are also determined for each validation example. The method then includes performing at least one comparison amongst the sample residue data, the modified sample residue data, the validation residue data, and the modified validation residue data; and determining a likelihood value for the presence of said at least one adulterant substance in said sample in dependence on said at least one comparison; and outputting said likelihood value.

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