Files

140 lines
5.6 KiB
Matlab

function DataTable = nappNorm(DataTable, processSelection, refSelection, options)
% NAPPNORM Normalize XPS spectra based on provided reference selection or self-maximum.
%
% DataTable = NAPPNORM(DataTable, processSelection, refSelection) normalizes
% the spectra where processSelection is true, dividing them by the peak area
% of matched spectra from the pool where refSelection is true. Both must
% be logical arrays matching the height of the DataTable.
%
% DataTable = NAPPNORM(DataTable, processSelection) scales each spectrum
% selected by the logical array by its own maximum value.
%
% Name-Value arguments:
% matchStrategy - 'earlier', 'after', 'internalMax'
% tableVariable - Target column ('spectrum_countsPerSecond' by default)
% timeVariable - Target time column ('lastModifiedDatenum' by default)
% peakNumber - Which peak area to use if multiple exist (1 by default)
arguments
DataTable table
processSelection logical {mustBeVector}
% refSelection is optional. If omitted, it defaults to empty.
refSelection logical {mustBeVector} = false(0,1);
% Name-Value arguments
options.matchStrategy char {mustBeMember(options.matchStrategy, ...
{'earlier', 'after', 'internalMax'})} = 'earlier'
options.tableVariable char {mustBeMember(options.tableVariable, ...
{'spectrum_counts', 'spectrum_countsPerSecond', 'spectrum_countsNorm'})} = 'spectrum_countsPerSecond'
options.timeVariable char {mustBeMember(options.timeVariable, ...
{'lastModifiedDatenum', 'creationDate'})} = 'lastModifiedDatenum'
options.peakNumber (1,1) double {mustBeInteger, mustBePositive} = 1
end
numRowsTable = height(DataTable);
% Validate length of the logical arrays
if length(processSelection) ~= numRowsTable
error('processSelection must have the exact same length as the DataTable height (%d).', numRowsTable);
end
if ~isempty(refSelection) && any(refSelection) && length(refSelection) ~= numRowsTable
error('refSelection must have the exact same length as the DataTable height (%d).', numRowsTable);
end
% Auto-detect mode: If no valid reference array is passed OR 'internalMax' is chosen
if strcmpi(options.matchStrategy, 'internalMax') || isempty(refSelection) || ~any(refSelection)
mode = 'maximum';
else
mode = 'referenceArea';
end
% Initialize new columns if they don't exist
if ~ismember('spectrum_countsNorm', DataTable.Properties.VariableNames)
DataTable.spectrum_countsNorm = cell(numRowsTable, 1);
end
if ~ismember('logNormMode', DataTable.Properties.VariableNames)
DataTable.logNormMode = cell(numRowsTable, 1);
end
if ~ismember('logNormWith', DataTable.Properties.VariableNames)
DataTable.logNormWith = cell(numRowsTable, 1); % New column for spectrum name
end
%% Processing Loop
processIdx = find(processSelection);
refIdx = find(refSelection);
for i = 1:length(processIdx)
currRow = processIdx(i);
yData = DataTable.(options.tableVariable){currRow};
currTime = datenum(DataTable.(options.timeVariable)(currRow, :));
refTimes = datenum(DataTable.(options.timeVariable)(refIdx, :));
currName = DataTable.name{currRow};
bestRefRow = NaN;
if isempty(yData)
continue;
end
switch mode
case 'maximum'
normFactor = max(yData);
if normFactor == 0, normFactor = 1; end % Protect against /0
DataTable.spectrum_countsNorm{currRow} = yData ./ normFactor;
DataTable.logNormMode{currRow} = 'maximum';
DataTable.logNormWith{currRow} = num2str(normFactor); % Log internal maximum
case 'referenceArea'
% Internal Matching Engine using Code Words
switch options.matchStrategy
case 'earlier'
validRefs = refIdx(refTimes <= currTime);
if ~isempty(validRefs)
timeDiffs = currTime - refTimes(refTimes <= currTime);
[~, minIdx] = min(timeDiffs);
bestRefRow = validRefs(minIdx);
end
case 'after'
validRefs = refIdx(refTimes >= currTime);
if ~isempty(validRefs)
timeDiffs = refTimes(refTimes >= currTime) - currTime;
[~, minIdx] = min(timeDiffs);
bestRefRow = validRefs(minIdx);
end
end
% Validate we found a match
if isnan(bestRefRow)
warning('Row %d (%s): No matching reference found for strategy "%s". Skipping.', ...
currRow, currName, options.matchStrategy);
continue;
end
% Extract area and validate
refAreas = DataTable.peakArea(bestRefRow,:);
if size(refAreas,2) < options.peakNumber
warning('Row %d: peakNumber %d exceeds available peaks in reference row %d. Skipping.', ...
currRow, options.peakNumber, bestRefRow);
continue;
end
normFactor = refAreas(options.peakNumber);
if normFactor == 0
warning('Row %d: Reference area in row %d is zero. Skipping.', currRow, bestRefRow);
continue;
end
% Apply normalization and log the exact name of the reference
DataTable.spectrum_countsNorm{currRow} = yData ./ normFactor;
DataTable.logNormMode{currRow} = sprintf('referenceArea (Row %d)', bestRefRow);
DataTable.logNormWith{currRow} = DataTable.name{bestRefRow};
end
end
end